1-N,1-N-dimethyl-4-(pyrrolidine-1-carbonyl)benzene-1,2-diamine

• ChemBase ID: 123776
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(N1CCCC1)c1cc(c(cc1)N(C)C)N
• Canonical SMILES: O=C(c1ccc(c(c1)N)N(C)C)N1CCCC1
• InChI: InChI=1S/C13H19N3O/c1-15(2)12-6-5-10(9-11(12)14)13(17)16-7-3-4-8-16/h5-6,9H,3-4,7-8,14H2,1-2H3
• InChIKey: OQQKDPJSVUXPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethyl-4-(pyrrolidine-1-carbonyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N,1-N-dimethyl-4-(pyrrolidine-1-carbonyl)benzene-1,2-diamine
• Synonyms: (3-amino-4-(dimethylamino)phenyl)(pyrrolidin-1-yl)methanone

Database IDs

• PubChem SID: 162218129
• PubChem CID: 45491953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9532229
• LogD (pH = 7.4): 0.9561166
• Log P: 0.95615363
• Molar Refractivity: 71.5998 cm^3
• Polarizability: 25.757952 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true