N-[4-(1-aminoethyl)phenyl]cyclopropanecarboxamide hydrochloride

• ChemBase ID: 257920
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C(=O)(C1CC1)Nc1ccc(cc1)C(N)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)C1CC1)N.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c1-8(13)9-4-6-11(7-5-9)14-12(15)10-2-3-10;/h4-8,10H,2-3,13H2,1H3,(H,14,15);1H
• InChIKey: ITRZZOQLWZIDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-aminoethyl)phenyl]cyclopropanecarboxamide hydrochloride
• IUPAC Traditional name: N-[4-(1-aminoethyl)phenyl]cyclopropanecarboxamide hydrochloride
• Synonyms: N-[4-(1-aminoethyl)phenyl]cyclopropanecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD11505567
• PubChem SID: 164313830
• PubChem CID: 42941937

CALCULATED PROPERTIES

• Acid pKa: 14.019309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4713837
• LogD (pH = 7.4): -0.6946777
• Log P: 1.5330958
• Molar Refractivity: 61.2124 cm^3
• Polarizability: 23.369064 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 0.776

Product Information

• Purity: 95%