N-[1-(4-chlorophenyl)ethyl]cyclopropanamine hydrochloride

• ChemBase ID: 260835
• Molecular Formular: C11H15Cl2N
• Molecular Mass: 232.1495
• Monoisotopic Mass: 231.05815485
• SMILES: N(C1CC1)C(c1ccc(cc1)Cl)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)Cl)NC1CC1.Cl
• InChI: InChI=1S/C11H14ClN.ClH/c1-8(13-11-6-7-11)9-2-4-10(12)5-3-9;/h2-5,8,11,13H,6-7H2,1H3;1H
• InChIKey: YXDFHNJIWWPVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-chlorophenyl)ethyl]cyclopropanamine hydrochloride
• IUPAC Traditional name: N-[1-(4-chlorophenyl)ethyl]cyclopropanamine hydrochloride
• Synonyms: N-[1-(4-chlorophenyl)ethyl]cyclopropanamine hydrochloride

Database IDs

• MDL Number: MFCD12197244
• PubChem SID: 164316745
• PubChem CID: 45791635

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.13558546
• LogD (pH = 7.4): 1.0500983
• Log P: 3.0177789
• Molar Refractivity: 55.7408 cm^3
• Polarizability: 22.193764 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 3.116

Product Information

• Purity: 95%