4-(azepan-1-yl)aniline hydrochloride

• ChemBase ID: 14245
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: C1CCCN(CC1)c1ccc(cc1)N.Cl
• Canonical SMILES: Nc1ccc(cc1)N1CCCCCC1.Cl
• InChI: InChI=1S/C12H18N2.ClH/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14;/h5-8H,1-4,9-10,13H2;1H
• InChIKey: OSRAHLUZNPXHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)aniline hydrochloride
• IUPAC Traditional name: 4-(azepan-1-yl)aniline hydrochloride
• Synonyms: 4-azepan-1-ylaniline hydrochloride; 4-Azepan-1-yl-phenylamine hydrochloride

Database IDs

• CAS Number: 57356-18-0; 57356-18-0
• MDL Number: MFCD06683755
• PubChem SID: 160977552
• PubChem CID: 6603137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44115075
• LogD (pH = 7.4): 2.099407
• Log P: 2.5472984
• Molar Refractivity: 61.93 cm^3
• Polarizability: 22.949396 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.832

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl