4-(3-aminopropyl)aniline

• ChemBase ID: 804947
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: C(CCc1ccc(cc1)N)N
• Canonical SMILES: NCCCc1ccc(cc1)N
• InChI: InChI=1S/C9H14N2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6H,1-2,7,10-11H2
• InChIKey: OMNVECQLILUEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropyl)aniline
• IUPAC Traditional name: 4-(3-aminopropyl)aniline
• Synonyms: 4-AMINO-BENZENEPROPANAMINE

Database IDs

• CAS Number: 61798-01-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1077366
• LogD (pH = 7.4): -1.4954895
• Log P: 1.0033182
• Molar Refractivity: 48.5878 cm^3
• Polarizability: 18.472382 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%