3-amino-N-[3-(pyrrolidin-1-yl)phenyl]butanamide

• ChemBase ID: 267954
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N1(c2cc(NC(=O)CC(N)C)ccc2)CCCC1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)N1CCCC1)N
• InChI: InChI=1S/C14H21N3O/c1-11(15)9-14(18)16-12-5-4-6-13(10-12)17-7-2-3-8-17/h4-6,10-11H,2-3,7-9,15H2,1H3,(H,16,18)
• InChIKey: UJFLLHGLGKOYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[3-(pyrrolidin-1-yl)phenyl]butanamide
• IUPAC Traditional name: 3-amino-N-[3-(pyrrolidin-1-yl)phenyl]butanamide
• Synonyms: 3-amino-N-[3-(pyrrolidin-1-yl)phenyl]butanamide

Database IDs

• MDL Number: MFCD12878384
• PubChem SID: 164323864
• PubChem CID: 47003175

CALCULATED PROPERTIES

• Acid pKa: 14.0343075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.550153
• LogD (pH = 7.4): -0.46353045
• Log P: 1.4542555
• Molar Refractivity: 75.3685 cm^3
• Polarizability: 28.194567 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%