[2-(2-methyl-3-nitrophenyl)ethyl]dipropylamine

• ChemBase ID: 291274
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: CCCN(CCc1cccc([N+](=O)[O-])c1C)CCC
• Canonical SMILES: CCCN(CCC)CCc1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C15H24N2O2/c1-4-10-16(11-5-2)12-9-14-7-6-8-15(13(14)3)17(18)19/h6-8H,4-5,9-12H2,1-3H3
• InChIKey: YTNVHUSMDIAWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methyl-3-nitrophenyl)ethyl]dipropylamine
• IUPAC Traditional name: [2-(2-methyl-3-nitrophenyl)ethyl]dipropylamine
• Synonyms: N-(2-Methyl-3-nitrophenethyl)-N-propylpropan-1-amine

Database IDs

• CAS Number: 91374-23-1
• PubChem SID: 180676805
• PubChem CID: 13309224

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9617269
• LogD (pH = 7.4): 1.9228028
• Log P: 4.41537
• Molar Refractivity: 79.2626 cm^3
• Polarizability: 30.129606 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%