N-(3-aminopropyl)-N-ethylaniline

• ChemBase ID: 13362
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1cccc(c1)N(CCCN)CC
• Canonical SMILES: NCCCN(c1ccccc1)CC
• InChI: InChI=1S/C11H18N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10,12H2,1H3
• InChIKey: GHGKUGQRRXYXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-N-ethylaniline
• IUPAC Traditional name: N-(3-aminopropyl)-N-ethylaniline
• Synonyms: N-(3-aminopropyl)-N-ethyl-N-phenylamine; N-*1*-Ethyl-N*1*-phenyl-propane-1,3-diamine

Database IDs

• CAS Number: 53485-07-7; 53606-48-7
• MDL Number: MFCD00184127
• PubChem SID: 160976669
• PubChem CID: 3152197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.485711
• LogD (pH = 7.4): -0.6263935
• Log P: 1.7010735
• Molar Refractivity: 58.0504 cm^3
• Polarizability: 22.2472 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.539

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%