1-(4-butylphenyl)-2-methylpropan-1-amine

• ChemBase ID: 249804
• Molecular Formular: C14H23N
• Molecular Mass: 205.33912
• Monoisotopic Mass: 205.18304974
• SMILES: C(c1ccc(cc1)CCCC)(N)C(C)C
• Canonical SMILES: CCCCc1ccc(cc1)C(C(C)C)N
• InChI: InChI=1S/C14H23N/c1-4-5-6-12-7-9-13(10-8-12)14(15)11(2)3/h7-11,14H,4-6,15H2,1-3H3
• InChIKey: INGQSKTZWKTZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butylphenyl)-2-methylpropan-1-amine
• IUPAC Traditional name: 1-(4-butylphenyl)-2-methylpropan-1-amine
• Synonyms: 1-(4-butylphenyl)-2-methylpropan-1-amine

Database IDs

• MDL Number: MFCD07325242
• PubChem SID: 164305714
• PubChem CID: 4962700

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2373878
• LogD (pH = 7.4): 1.8971142
• Log P: 4.2502117
• Molar Refractivity: 66.79 cm^3
• Polarizability: 26.594744 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.417

Product Information

• Purity: 95%