3-methyl-N-propylcyclohexan-1-amine hydrochloride

• ChemBase ID: 21494
• Molecular Formular: C10H22ClN
• Molecular Mass: 191.74138
• Monoisotopic Mass: 191.14407739
• SMILES: N(C1CC(CCC1)C)CCC.Cl
• Canonical SMILES: CCCNC1CCCC(C1)C.Cl
• InChI: InChI=1S/C10H21N.ClH/c1-3-7-11-10-6-4-5-9(2)8-10;/h9-11H,3-8H2,1-2H3;1H
• InChIKey: FUPMTBJTGOQTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-propylcyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 3-methyl-N-propylcyclohexan-1-amine hydrochloride
• Synonyms: 3-Methyl-N-propylcyclohexanamine hydrochloride

Database IDs

• MDL Number: MFCD08559399
• PubChem SID: 160984801
• PubChem CID: 16641289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.46648028
• LogD (pH = 7.4): -0.28927538
• Log P: 2.7727416
• Molar Refractivity: 49.5288 cm^3
• Polarizability: 19.986317 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false