4-(pyrrolidin-1-yl)-3-(pyrrolidine-1-carbonyl)aniline

• ChemBase ID: 16931
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: c1(c(N2CCCC2)ccc(c1)N)C(=O)N1CCCC1
• Canonical SMILES: Nc1ccc(c(c1)C(=O)N1CCCC1)N1CCCC1
• InChI: InChI=1S/C15H21N3O/c16-12-5-6-14(17-7-1-2-8-17)13(11-12)15(19)18-9-3-4-10-18/h5-6,11H,1-4,7-10,16H2
• InChIKey: XHJQQXUYBFPESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)-3-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)-3-(pyrrolidine-1-carbonyl)aniline
• Synonyms: (5-Amino-2-pyrrolidin-1-yl-phenyl)-pyrrolidin-1-yl-methanone

Database IDs

• MDL Number: MFCD07391820
• PubChem SID: 160980238
• PubChem CID: 6487762

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2605969
• LogD (pH = 7.4): 1.3605148
• Log P: 1.3619511
• Molar Refractivity: 79.1408 cm^3
• Polarizability: 28.71237 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false