4-[2-(azepan-1-yl)ethyl]aniline hydrochloride

• ChemBase ID: 23972
• Molecular Formular: C14H23ClN2
• Molecular Mass: 254.79882
• Monoisotopic Mass: 254.15497643
• SMILES: N1(CCc2ccc(N)cc2)CCCCCC1.Cl
• Canonical SMILES: Nc1ccc(cc1)CCN1CCCCCC1.Cl
• InChI: InChI=1S/C14H22N2.ClH/c15-14-7-5-13(6-8-14)9-12-16-10-3-1-2-4-11-16;/h5-8H,1-4,9-12,15H2;1H
• InChIKey: WFJDZKOHDPAGPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(azepan-1-yl)ethyl]aniline hydrochloride
• IUPAC Traditional name: 4-[2-(azepan-1-yl)ethyl]aniline hydrochloride
• Synonyms: 4-(2-Azepan-1-yl-ethyl)-phenylamine hydrochloride

Database IDs

• MDL Number: MFCD09997567
• PubChem SID: 160987279
• PubChem CID: 46735904

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8249555
• LogD (pH = 7.4): -0.015878707
• Log P: 2.6693127
• Molar Refractivity: 70.7991 cm^3
• Polarizability: 26.963758 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false