4-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)aniline

• ChemBase ID: 117677
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: C(=O)(N1CCN(c2ccc(N)cc2)CCC1)C1CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C15H21N3O/c16-13-4-6-14(7-5-13)17-8-1-9-18(11-10-17)15(19)12-2-3-12/h4-7,12H,1-3,8-11,16H2
• InChIKey: PDQNZGXBJVJZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)aniline
• IUPAC Traditional name: 4-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)aniline
• Synonyms: {4-[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]phenyl}amine

Database IDs

• MDL Number: MFCD10036762
• PubChem SID: 162102679
• PubChem CID: 28809154

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06797376
• LogD (pH = 7.4): 1.1062882
• Log P: 1.1661336
• Molar Refractivity: 77.7729 cm^3
• Polarizability: 28.930908 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.04

Product Information

• Purity: 95+%