(butan-2-yl)[(3-methoxyphenyl)methyl]amine

• ChemBase ID: 312549
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: N(Cc1cc(OC)ccc1)C(CC)C
• Canonical SMILES: CCC(NCc1cccc(c1)OC)C
• InChI: InChI=1S/C12H19NO/c1-4-10(2)13-9-11-6-5-7-12(8-11)14-3/h5-8,10,13H,4,9H2,1-3H3
• InChIKey: ORPHYGSUWZTHAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(3-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [(3-methoxyphenyl)methyl](sec-butyl)amine
• Synonyms: N-(3-methoxybenzyl)-2-butanamine

Database IDs

• CAS Number: 889949-80-8
• MDL Number: MFCD07405964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.53883064
• LogD (pH = 7.4): 0.29230478
• Log P: 2.6698287
• Molar Refractivity: 59.4606 cm^3
• Polarizability: 23.605577 Å^3
• Polar Surface Area: 21.26 Å^2