N-(3-methylbutan-2-yl)cyclopropanamine hydrochloride

• ChemBase ID: 255093
• Molecular Formular: C8H18ClN
• Molecular Mass: 163.68822
• Monoisotopic Mass: 163.11277726
• SMILES: N(C1CC1)C(C(C)C)C.Cl
• Canonical SMILES: CC(C(C)C)NC1CC1.Cl
• InChI: InChI=1S/C8H17N.ClH/c1-6(2)7(3)9-8-4-5-8;/h6-9H,4-5H2,1-3H3;1H
• InChIKey: RWNDCEXRJHOGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutan-2-yl)cyclopropanamine hydrochloride
• IUPAC Traditional name: N-(3-methylbutan-2-yl)cyclopropanamine hydrochloride
• Synonyms: N-(1,2-dimethylpropyl)cyclopropanamine hydrochloride

Database IDs

• MDL Number: MFCD09971421
• PubChem SID: 164311003
• PubChem CID: 24686265

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3013442
• LogD (pH = 7.4): -0.944707
• Log P: 1.9335643
• Molar Refractivity: 40.0676 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%