cyclohexylmethanaminium

• ChemBase ID: 2173
• Molecular Formular: C7H16N+
• Molecular Mass: 114.20864
• Monoisotopic Mass: 114.12827452
• SMILES: [NH3+]CC1CCCCC1
• Canonical SMILES: [NH3+]CC1CCCCC1
• InChI: InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2/p+1
• InChIKey: AVKNGPAMCBSNSO-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexylmethanaminium
• IUPAC Traditional name: @aminomethylcyclohexane
• Synonyms: Aminomethylcyclohexane

Database IDs

• CAS Number: 3218-02-8
• PubChem SID: 160965627; 46504677
• PubChem CID: 448748

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -1.5354651
• LogD (pH = 7.4): -1.1245568
• Log P: 1.4888244
• Molar Refractivity: 46.9566 cm^3
• Polarizability: 14.371663 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.73
• LOG S: -3.99
• Solubility (Water): 1.52e-02 g/l

DETAILS

DrugBank - DB02435

Drug information: experimental