1-phenylbutan-1-amine

• ChemBase ID: 244305
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1(C(N)CCC)ccccc1
• Canonical SMILES: CCCC(c1ccccc1)N
• InChI: InChI=1S/C10H15N/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6,11H2,1H3
• InChIKey: XHOXKVFLASIOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylbutan-1-amine
• IUPAC Traditional name: 1-phenylbutan-1-amine
• Synonyms: (1-phenylbutyl)amine; 1-phenylbutan-1-amine

Database IDs

• CAS Number: 2941-19-7
• MDL Number: MFCD06379300
• PubChem SID: 164300215
• PubChem CID: 3603785

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5257722
• LogD (pH = 7.4): 0.19946115
• Log P: 2.4826803
• Molar Refractivity: 48.0752 cm^3
• Polarizability: 19.290504 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%