| Canonical Smiles | COC1=CC=CC(=C1)CN2CCCNCC2 |
|---|---|
| IUPAC Name | 1-[(3-methoxyphenyl)methyl]-1,4-diazepane |
| InChIKey | DQLMGHXVUWMDGK-UHFFFAOYSA-N |
| INCHI | 1S/C13H20N2O/c1-16-13-5-2-4-12(10-13)11-15-8-3-6-14-7-9-15/h2,4-5,10,14H,3,6-9,11H2,1H3 |
| Isomeric SMILES | COC1=CC=CC(=C1)CN2CCCNCC2 |
| PubChem CID | 428284 |
| Molecular Weight | 220.316 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylmethylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylmethylamines |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Aralkylamines Alkyl aryl ethers 1,4-diazepanes Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Aralkylamine - 1,4-diazepane - Diazepane - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Secondary amine - Azacycle - Secondary aliphatic amine - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. |
| External Descriptors | Not available |
| Molecular Weight | 220.310 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 220.158 Da |
| Monoisotopic Mass | 220.158 Da |
| Topological Polar Surface Area | 24.500 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 198.000 |
| 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 |
