N-{[4-(propan-2-yl)phenyl]methyl}cyclopropanamine

• ChemBase ID: 249950
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: C1(CC1)NCc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CNC1CC1)C
• InChI: InChI=1S/C13H19N/c1-10(2)12-5-3-11(4-6-12)9-14-13-7-8-13/h3-6,10,13-14H,7-9H2,1-2H3
• InChIKey: NIMZIHWYZATVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(propan-2-yl)phenyl]methyl}cyclopropanamine
• IUPAC Traditional name: N-[(4-isopropylphenyl)methyl]cyclopropanamine
• Synonyms: N-(4-isopropylbenzyl)cyclopropanamine

Database IDs

• CAS Number: 848658-77-5
• MDL Number: MFCD07330155
• PubChem SID: 164305860
• PubChem CID: 4723387

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.072464816
• LogD (pH = 7.4): 1.1841503
• Log P: 3.2421684
• Molar Refractivity: 60.708 cm^3
• Polarizability: 24.00156 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.291

Product Information

• Purity: 95%