3-(4-methoxyphenyl)butan-2-amine

• ChemBase ID: 285705
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(C(C(N)C)C)ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C(N)C)C
• InChI: InChI=1S/C11H17NO/c1-8(9(2)12)10-4-6-11(13-3)7-5-10/h4-9H,12H2,1-3H3
• InChIKey: YRVZJUUUXSMVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)butan-2-amine
• IUPAC Traditional name: 3-(4-methoxyphenyl)butan-2-amine
• Synonyms: 3-(4-methoxyphenyl)butan-2-amine

Database IDs

• MDL Number: MFCD20711808
• PubChem SID: 180671236
• PubChem CID: 54524041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0090009
• LogD (pH = 7.4): -0.49956515
• Log P: 2.011552
• Molar Refractivity: 54.64 cm^3
• Polarizability: 21.680696 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.06

Product Information

• Purity: 95%