2-amino-N-(propan-2-yl)-N-propylbenzamide

• ChemBase ID: 240997
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: C(=O)(c1c(N)cccc1)N(C(C)C)CCC
• Canonical SMILES: CCCN(C(=O)c1ccccc1N)C(C)C
• InChI: InChI=1S/C13H20N2O/c1-4-9-15(10(2)3)13(16)11-7-5-6-8-12(11)14/h5-8,10H,4,9,14H2,1-3H3
• InChIKey: JINXZKTWMREOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(propan-2-yl)-N-propylbenzamide
• IUPAC Traditional name: 2-amino-N-isopropyl-N-propylbenzamide
• Synonyms: 2-amino-N-(propan-2-yl)-N-propylbenzamide

Database IDs

• MDL Number: MFCD11626157
• PubChem SID: 164296907
• PubChem CID: 43269096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7439156
• LogD (pH = 7.4): 2.7450116
• Log P: 2.7450256
• Molar Refractivity: 68.0702 cm^3
• Polarizability: 25.351032 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.786

Product Information

• Purity: 95%