4-(4-methoxyphenyl)butan-1-amine

• ChemBase ID: 236480
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(ccc(cc1)CCCCN)OC
• Canonical SMILES: NCCCCc1ccc(cc1)OC
• InChI: InChI=1S/C11H17NO/c1-13-11-7-5-10(6-8-11)4-2-3-9-12/h5-8H,2-4,9,12H2,1H3
• InChIKey: USDPTYHOEKPQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)butan-1-amine
• IUPAC Traditional name: 4-(4-methoxyphenyl)butan-1-amine
• Synonyms: 4-(4-methoxyphenyl)butan-1-amine

Database IDs

• CAS Number: 72457-26-2
• MDL Number: MFCD00870516
• PubChem SID: 164292390
• PubChem CID: 10583506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.90483963
• LogD (pH = 7.4): -0.48485753
• Log P: 2.1191416
• Molar Refractivity: 54.9516 cm^3
• Polarizability: 21.682535 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%; 98%