3-(aminomethyl)cyclohexan-1-amine

• ChemBase ID: 273432
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: C1C(N)CCCC1CN
• Canonical SMILES: NCC1CCCC(C1)N
• InChI: InChI=1S/C7H16N2/c8-5-6-2-1-3-7(9)4-6/h6-7H,1-5,8-9H2
• InChIKey: OEFAIWKFALHMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)cyclohexan-1-amine
• IUPAC Traditional name: 3-(aminomethyl)cyclohexan-1-amine
• Synonyms: 3-(aminomethyl)cyclohexan-1-amine

Database IDs

• MDL Number: MFCD13185923
• PubChem SID: 164329342
• PubChem CID: 22058132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.0566597
• LogD (pH = 7.4): -5.3503737
• 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

• Hydrophobicity(logP): -0.0010

Product Information

• Purity: 95%