2-(3,5-Dimethylphenyl)azepane
Basic information
- CAS
383129-96-2- Standard SMILES
Cc1cc(C)cc(C2CCCCCN2)c1- InChIKey
HSOQDNZRCAAWBM-UHFFFAOYSA-N- Molecular formula
- C14H21N
- Average molar mass
- 203.32 g/mol
- Monoisotopic mass
- 203.16739967
Names & identifiers
- Preferred name
- 2-(3,5-Dimethylphenyl)azepane
- IUPAC
- 2-(3,5-dimethylphenyl)azepane
- English name
- 2-(3,5-Dimethyl-phenyl)-azepane
- Molecular formula
- C14H21N
- Molecular weight
- 203.32
Names & synonyms
2-(3,5-dimethylphenyl)azepane383129-96-2DTXSID90398069AKOS011833886EN300-11532812-(3,5-Dimethyl-phenyl)-azepane1H-Azepine, 2-(3,5-dimethylphenyl)hexahydro-
Database identifiers
- CAS
383129-96-2- PubChem CID
- 3934384
- DTXSID
DTXSID90398069
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 180
Physicochemical properties
- Boiling point
- 312.1 · 312.1±21.0 °C(Predicted)
- Density
- 0.937 · 0.937±0.06 g/cm3(Predicted)
- pka
- 10.76 · 10.76±0.40(Predicted)
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Compound notes
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