(3-butoxyphenyl)methanamine

• ChemBase ID: 258999
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1c(OCCCC)cccc1CN
• Canonical SMILES: CCCCOc1cccc(c1)CN
• InChI: InChI=1S/C11H17NO/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h4-6,8H,2-3,7,9,12H2,1H3
• InChIKey: RFECGYGOELAKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-butoxyphenyl)methanamine
• IUPAC Traditional name: (3-butoxyphenyl)methanamine
• Synonyms: (3-butoxyphenyl)methanamine

Database IDs

• MDL Number: MFCD09704893
• PubChem SID: 164314909
• PubChem CID: 16791593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.71535957
• LogD (pH = 7.4): 0.27805126
• Log P: 2.265242
• Molar Refractivity: 54.8682 cm^3
• Polarizability: 21.75903 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.6

Product Information

• Purity: 95%