N-(3-aminopropyl)-N-methylaniline

• ChemBase ID: 13361
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: c1cccc(c1)N(CCCN)C
• Canonical SMILES: NCCCN(c1ccccc1)C
• InChI: InChI=1S/C10H16N2/c1-12(9-5-8-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9,11H2,1H3
• InChIKey: WGHBKYWUOOANEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-N-methylaniline
• IUPAC Traditional name: N-(3-aminopropyl)-N-methylaniline
• Synonyms: N1-methyl-N1-phenylpropane-1,3-diamine; N-*1*-Methyl-N*1*-phenyl-propane-1,3-diamine; N-(3-AMINOPROPYL)-N-METHYLANILINE

Database IDs

• CAS Number: 2491-18-1; 53485-07-7
• MDL Number: MFCD00191602
• PubChem SID: 160976668
• PubChem CID: 577774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7427517
• LogD (pH = 7.4): -0.98152876
• Log P: 1.3442656
• Molar Refractivity: 53.3018 cm^3
• Polarizability: 20.40045 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%