4-(aminomethyl)cyclohexan-1-amine dihydrochloride

• ChemBase ID: 245569
• Molecular Formular: C7H18Cl2N2
• Molecular Mass: 201.13722
• Monoisotopic Mass: 200.08470395
• SMILES: NC1CCC(CC1)CN.Cl.Cl
• Canonical SMILES: NCC1CCC(CC1)N.Cl.Cl
• InChI: InChI=1S/C7H16N2.2ClH/c8-5-6-1-3-7(9)4-2-6;;/h6-7H,1-5,8-9H2;2*1H
• InChIKey: PKXPZFWIAPNNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)cyclohexan-1-amine dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)cyclohexan-1-amine dihydrochloride
• Synonyms: 4-(aminomethyl)cyclohexan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD23144092
• PubChem SID: 164301479
• PubChem CID: 71757739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.0570016
• LogD (pH = 7.4): -5.360818
• Log P: -0.004775921
• Molar Refractivity: 38.9908 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): -0.0010

Product Information

• Purity: 95%