1-(4-methylphenyl)propan-1-amine

• ChemBase ID: 18588
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1(ccc(cc1)C)C(N)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)N
• InChI: InChI=1S/C10H15N/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7,10H,3,11H2,1-2H3
• InChIKey: FWTZOQCAVLMPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)propan-1-amine
• IUPAC Traditional name: 1-(4-methylphenyl)propan-1-amine
• Synonyms: 1-(4-methylphenyl)propan-1-amine; 1-p-Tolyl-propylamine

Database IDs

• CAS Number: 174636-87-4
• MDL Number: MFCD02244256
• PubChem SID: 160981895
• PubChem CID: 3697774

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.45922565
• LogD (pH = 7.4): 0.23278031
• Log P: 2.551533
• Molar Refractivity: 48.5154 cm^3
• Polarizability: 19.207983 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.431

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%