2-[4-(aminomethyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 75139
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: N1(N2CCC(CN)CC2)C(=O)c2ccccc2C1=O
• Canonical SMILES: NCC1CCN(CC1)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H17N3O2/c15-9-10-5-7-16(8-6-10)17-13(18)11-3-1-2-4-12(11)14(17)19/h1-4,10H,5-9,15H2
• InChIKey: XUOVHYFKGIPLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[4-(aminomethyl)piperidin-1-yl]isoindole-1,3-dione
• Synonyms: (Phthalimido-4-aminomethyl)piperidine

Database IDs

• MDL Number: MFCD04038935
• PubChem SID: 162040057
• PubChem CID: 40424822

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.78974
• LogD (pH = 7.4): -2.3770828
• Log P: 0.23449604
• Molar Refractivity: 72.608 cm^3
• Polarizability: 27.406704 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true