4-butyl-N,N-dimethylaniline

• ChemBase ID: 88857
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: N(c1ccc(cc1)CCCC)(C)C
• Canonical SMILES: CCCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C12H19N/c1-4-5-6-11-7-9-12(10-8-11)13(2)3/h7-10H,4-6H2,1-3H3
• InChIKey: PJCNYQIIQZWBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-N,N-dimethylaniline
• IUPAC Traditional name: 4-butyl-N,N-dimethylaniline
• Synonyms: 1-(But-1-yl)-4-(dimethylamino)benzene; 4-(But-1-yl)-N,N-dimethylaniline 97%; 4-butyl-N,N-dimethylaniline

Database IDs

• CAS Number: 13330-29-5
• MDL Number: MFCD01567118
• PubChem SID: 162075755
• PubChem CID: 313712

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6866848
• LogD (pH = 7.4): 3.9243617
• Log P: 3.928417
• Molar Refractivity: 59.3308 cm^3
• Polarizability: 22.494883 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-96°C/0.7mm

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold

Product Information

• Purity: 97%