Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Alcohols and polyols
Intermediate Tree Nodes	Not available
Direct Parent	Tertiary alcohols
Alternative Parents	Cyclic alcohols and derivatives 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Tertiary alcohol - Cyclobutanol - 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	115.170 g/mol
XLogP3	-0.200
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	115.1 Da
Monoisotopic Mass	115.1 Da
Topological Polar Surface Area	32.299 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	78.600
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

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Reviews

Canonical Smiles	CNCC1(CCC1)O
IUPAC Name	1-(methylaminomethyl)cyclobutan-1-ol
InChIKey	JCUCUOPMRFMUGM-UHFFFAOYSA-N
INCHI	1S/C6H13NO/c1-7-5-6(8)3-2-4-6/h7-8H,2-5H2,1H3
Isomeric SMILES	CNCC1(CCC1)O
Alternate CAS	1461706-88-6
PubChem CID	53948623
Molecular Weight	115.17

1-(methylaminomethyl)cyclobutanol - ≥97% , CAS No.1461706-88-6

Specifications