N-(propan-2-yl)-4-propylcyclohexan-1-amine hydrochloride

• ChemBase ID: 262265
• Molecular Formular: C12H26ClN
• Molecular Mass: 219.79454
• Monoisotopic Mass: 219.17537752
• SMILES: N(C1CCC(CC1)CCC)C(C)C.Cl
• Canonical SMILES: CCCC1CCC(CC1)NC(C)C.Cl
• InChI: InChI=1S/C12H25N.ClH/c1-4-5-11-6-8-12(9-7-11)13-10(2)3;/h10-13H,4-9H2,1-3H3;1H
• InChIKey: HEYFIRRVHUXNPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-4-propylcyclohexan-1-amine hydrochloride
• IUPAC Traditional name: N-isopropyl-4-propylcyclohexan-1-amine hydrochloride
• Synonyms: N-(propan-2-yl)-4-propylcyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12913111
• PubChem SID: 164318175
• PubChem CID: 45792012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3171344
• LogD (pH = 7.4): 0.5157848
• Log P: 3.5559316
• Molar Refractivity: 58.6256 cm^3
• Polarizability: 23.680191 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 3.928

Product Information

• Purity: 95%