2-(4-methyl-1,4-diazepane-1-carbonyl)aniline

• ChemBase ID: 266397
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(c1c(N)cccc1)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1ccccc1N
• InChI: InChI=1S/C13H19N3O/c1-15-7-4-8-16(10-9-15)13(17)11-5-2-3-6-12(11)14/h2-3,5-6H,4,7-10,14H2,1H3
• InChIKey: CGJHNBMXCIQQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,4-diazepane-1-carbonyl)aniline
• IUPAC Traditional name: 2-(4-methyl-1,4-diazepane-1-carbonyl)aniline
• Synonyms: 2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD11168541
• PubChem SID: 164322307
• PubChem CID: 28744906

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3581091
• LogD (pH = 7.4): 0.39015883
• Log P: 0.9993916
• Molar Refractivity: 70.5457 cm^3
• Polarizability: 26.146584 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 0.422

Product Information

• Purity: 95%