4-(azepan-1-ylmethyl)aniline dihydrochloride

• ChemBase ID: 261247
• Molecular Formular: C13H22Cl2N2
• Molecular Mass: 277.23318
• Monoisotopic Mass: 276.11600407
• SMILES: N1(Cc2ccc(N)cc2)CCCCCC1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)CN1CCCCCC1.Cl.Cl
• InChI: InChI=1S/C13H20N2.2ClH/c14-13-7-5-12(6-8-13)11-15-9-3-1-2-4-10-15;;/h5-8H,1-4,9-11,14H2;2*1H
• InChIKey: IVSAGAWEHZITGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-ylmethyl)aniline dihydrochloride
• IUPAC Traditional name: 4-(azepan-1-ylmethyl)aniline dihydrochloride
• Synonyms: 4-(azepan-1-ylmethyl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD12912831
• PubChem SID: 164317157
• PubChem CID: 45791750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.069642
• LogD (pH = 7.4): -0.04808773
• Log P: 2.3806515
• Molar Refractivity: 66.0441 cm^3
• Polarizability: 25.19539 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 2.501

Product Information

• Purity: 95%