4-(aminomethyl)-N-cyclopentyl-1-methylpiperidin-4-amine; oxalic acid

• ChemBase ID: 239977
• Molecular Formular: C14H27N3O4
• Molecular Mass: 301.38188
• Monoisotopic Mass: 301.20015636
• SMILES: C(=O)(C(=O)O)O.N1(CCC(NC2CCCC2)(CC1)CN)C
• Canonical SMILES: OC(=O)C(=O)O.NCC1(CCN(CC1)C)NC1CCCC1
• InChI: InChI=1S/C12H25N3.C2H2O4/c1-15-8-6-12(10-13,7-9-15)14-11-4-2-3-5-11;3-1(4)2(5)6/h11,14H,2-10,13H2,1H3;(H,3,4)(H,5,6)
• InChIKey: ZAQGDSLIGCEEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-cyclopentyl-1-methylpiperidin-4-amine; oxalic acid
• IUPAC Traditional name: 4-(aminomethyl)-N-cyclopentyl-1-methylpiperidin-4-amine; oxalic acid
• Synonyms: 4-(aminomethyl)-N-cyclopentyl-1-methylpiperidin-4-amine; oxalic acid

Database IDs

• MDL Number: MFCD22378780
• PubChem SID: 164295887
• PubChem CID: 71756459

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.3081107
• LogD (pH = 7.4): -3.4536402
• Log P: 0.31541443
• Molar Refractivity: 64.3971 cm^3
• Polarizability: 25.977915 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.124

Product Information

• Purity: 95%