butyl[(4-methoxyphenyl)methyl]amine

• ChemBase ID: 29039
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(ccc(cc1)CNCCCC)OC
• Canonical SMILES: CCCCNCc1ccc(cc1)OC
• InChI: InChI=1S/C12H19NO/c1-3-4-9-13-10-11-5-7-12(14-2)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3
• InChIKey: IBTNQSONKQDXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: butyl[(4-methoxyphenyl)methyl]amine
• Synonyms: N-(4-Methoxybenzyl)-1-butylamine; 1-Amino-N-(4-methoxybenzyl)butane; N-n-Butyl-4-methoxybenzylamine; N-Butyl-4-methoxy-benzenemethanamine; N-Butyl-p-methoxy-benzylamine; N-(4-methoxybenzyl)butan-1-amine; N-(4-Methoxybenzyl)-1-butanamine

Database IDs

• CAS Number: 3910-58-5
• MDL Number: MFCD01924419
• PubChem SID: 160992346
• PubChem CID: 3821684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.51069975
• LogD (pH = 7.4): 0.3218921
• Log P: 2.6978223
• Molar Refractivity: 59.6428 cm^3
• Polarizability: 23.605547 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - B693250

Synthetic intermediate. Can be used in the synthesis of dialkylphenanthrenylamines.