4-(aminomethyl)-N,N-diethylaniline

• ChemBase ID: 143961
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: CCN(CC)c1ccc(cc1)CN
• Canonical SMILES: CCN(c1ccc(cc1)CN)CC
• InChI: InChI=1S/C11H18N2/c1-3-13(4-2)11-7-5-10(9-12)6-8-11/h5-8H,3-4,9,12H2,1-2H3
• InChIKey: LBSZDWUTQGRQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N,N-diethylaniline
• IUPAC Traditional name: 4-(aminomethyl)-N,N-diethylaniline
• Synonyms: 4-(Aminomethyl)-N,N-diethylaniline; 4-(aminomethyl)-N,N-diethylaniline

Database IDs

• CAS Number: 40336-81-0
• MDL Number: MFCD03410985
• PubChem SID: 162238178
• PubChem CID: 13710454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3430071
• LogD (pH = 7.4): -0.24819341
• Log P: 1.920674
• Molar Refractivity: 58.4572 cm^3
• Polarizability: 22.242117 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.317

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H18N2

DETAILS

Sigma Aldrich - CBR00216

Other Notes
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Legal Information
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