1,3-dimethyl-4-phenylazepan-4-yl propanoate

• ChemBase ID: 130359
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: O=C(OC1(c2ccccc2)CCCN(C)CC1C)CC
• Canonical SMILES: CCC(=O)OC1(CCCN(CC1C)C)c1ccccc1
• InChI: InChI=1S/C17H25NO2/c1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3
• InChIKey: ZXWAUWBYASJEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-phenylazepan-4-yl propanoate
• IUPAC Traditional name: proheptazine
• Synonyms: Proheptazine

Database IDs

• CAS Number: 77-14-5
• PubChem SID: 162224638
• PubChem CID: 60969
• Chemspider ID: 54931
• Unique Ingredient Identifier: S23189WW7E
• Wikipedia Title: Proheptazine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.08642409
• LogD (pH = 7.4): 1.2103722
• Log P: 3.2948184
• Molar Refractivity: 81.054 cm^3
• Polarizability: 32.15113 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Schedule I (US)