1-cyclopropyl-2-(3-methylphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 276433
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: C1(CC1)C(Cc1cc(ccc1)C)N.Cl
• Canonical SMILES: NC(C1CC1)Cc1cccc(c1)C.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-9-3-2-4-10(7-9)8-12(13)11-5-6-11;/h2-4,7,11-12H,5-6,8,13H2,1H3;1H
• InChIKey: JBMGNJDOEXXKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(3-methylphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-cyclopropyl-2-(3-methylphenyl)ethanamine hydrochloride
• Synonyms: 1-cyclopropyl-2-(3-methylphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19382186
• PubChem SID: 164332343
• PubChem CID: 54594184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.27939016
• LogD (pH = 7.4): 0.22345912
• Log P: 2.7414412
• Molar Refractivity: 55.9398 cm^3
• Polarizability: 22.077562 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.685

Product Information

• Purity: 95%