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

• ChemBase ID: 30425
• Molecular Formular: C14H24Cl2N2
• Molecular Mass: 291.25976
• Monoisotopic Mass: 290.13165414
• SMILES: N1(CCc2ccc(N)cc2)CCCCCC1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)CCN1CCCCCC1.Cl.Cl
• InChI: InChI=1S/C14H22N2.2ClH/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;2*1H
• InChIKey: SCCXWIUBJMPMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506446
• PubChem SID: 160993732
• PubChem CID: 46736401

CALCULATED PROPERTIES

• Polarizability: 26.963758 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false