(butan-2-yl)[(4-methoxyphenyl)methyl]amine

• ChemBase ID: 29614
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: N(Cc1ccc(cc1)OC)C(CC)C
• Canonical SMILES: CCC(NCc1ccc(cc1)OC)C
• InChI: InChI=1S/C12H19NO/c1-4-10(2)13-9-11-5-7-12(14-3)8-6-11/h5-8,10,13H,4,9H2,1-3H3
• InChIKey: BFIFDYOBNXBOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [(4-methoxyphenyl)methyl](sec-butyl)amine
• Synonyms: N-(4-methoxybenzyl)butan-2-amine; N-(4-Methoxybenzyl)-2-butanamine

Database IDs

• CAS Number: 893577-83-8
• MDL Number: MFCD07405986
• PubChem SID: 160992921
• PubChem CID: 4717631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54367346
• LogD (pH = 7.4): 0.23227964
• Log P: 2.6698287
• Molar Refractivity: 59.4606 cm^3
• Polarizability: 23.605545 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false