[2-amino-1-(4-methylphenyl)ethyl]dimethylamine

• ChemBase ID: 19092
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: C(c1ccc(cc1)C)(N(C)C)CN
• Canonical SMILES: NCC(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C11H18N2/c1-9-4-6-10(7-5-9)11(8-12)13(2)3/h4-7,11H,8,12H2,1-3H3
• InChIKey: BBSADQGXHDVVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(4-methylphenyl)ethyl]dimethylamine
• IUPAC Traditional name: [2-amino-1-(4-methylphenyl)ethyl]dimethylamine
• Synonyms: [2-amino-1-(4-methylphenyl)ethyl]dimethylamine; N1,N1-Dimethyl-1-(4-methylphenyl)-1,2-ethanediamine; N*1*,N*1*-Dimethyl-1-p-tolyl-ethane-1,2-diamine; N~1~,N~1~-dimethyl-1-(4-methylphenyl)-1,2-ethanediamine

Database IDs

• CAS Number: 889939-66-6
• MDL Number: MFCD08445743
• PubChem SID: 160982399
• PubChem CID: 16461924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4938607
• LogD (pH = 7.4): -0.21250232
• Log P: 1.6908473
• Molar Refractivity: 57.2619 cm^3
• Polarizability: 22.568348 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.812

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - CBR00265

Other Notes
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