1-(4-methylphenyl)cyclopropan-1-amine

• ChemBase ID: 289300
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: NC1(c2ccc(C)cc2)CC1
• Canonical SMILES: NC1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C10H13N/c1-8-2-4-9(5-3-8)10(11)6-7-10/h2-5H,6-7,11H2,1H3
• InChIKey: UHXDLMRMRJQZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)cyclopropan-1-amine
• IUPAC Traditional name: 1-(4-methylphenyl)cyclopropan-1-amine
• Synonyms: 1-p-Tolyl-cyclopropylamine; 1-(p-Tolyl)cyclopropanamine; 1-(4-methylphenyl)cyclopropanamine

Database IDs

• CAS Number: 503417-30-9; 503417-31-0
• MDL Number: MFCD07371528
• PubChem SID: 180674831
• PubChem CID: 12983146

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.998378
• LogD (pH = 7.4): -0.17224844
• Log P: 2.0017688
• Molar Refractivity: 46.6734 cm^3
• Polarizability: 18.461222 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%