(butan-2-yl)({[4-(3-methylbutoxy)phenyl]methyl})amine

• ChemBase ID: 29624
• Molecular Formular: C16H27NO
• Molecular Mass: 249.39168
• Monoisotopic Mass: 249.20926449
• SMILES: N(Cc1ccc(cc1)OCCC(C)C)C(CC)C
• Canonical SMILES: CCC(NCc1ccc(cc1)OCCC(C)C)C
• InChI: InChI=1S/C16H27NO/c1-5-14(4)17-12-15-6-8-16(9-7-15)18-11-10-13(2)3/h6-9,13-14,17H,5,10-12H2,1-4H3
• InChIKey: XTHNBNOVPCHQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)({[4-(3-methylbutoxy)phenyl]methyl})amine
• IUPAC Traditional name: {[4-(3-methylbutoxy)phenyl]methyl}(sec-butyl)amine
• Synonyms: N-[4-(Isopentyloxy)benzyl]-2-butanamine

Database IDs

• MDL Number: MFCD10688213
• PubChem SID: 160992931
• PubChem CID: 43080794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0673696
• LogD (pH = 7.4): 1.8448467
• Log P: 4.280747
• Molar Refractivity: 77.8828 cm^3
• Polarizability: 30.991714 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false