2-{[(R)-{[4-(aminomethyl)phenyl]amino}({[(1R)-1-phenylethyl]amino})methyl]amino}ethane-1,1-diol

• ChemBase ID: 4324
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1
• Canonical SMILES: NCc1ccc(cc1)N[C@@H](N[C@@H](c1ccccc1)C)NCC(O)O
• InChI: InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1
• InChIKey: LPSXGZAUAOMRNU-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(R)-{[4-(aminomethyl)phenyl]amino}({[(1R)-1-phenylethyl]amino})methyl]amino}ethane-1,1-diol
• IUPAC Traditional name: 2-{[(R)-{[4-(aminomethyl)phenyl]amino}({[(1R)-1-phenylethyl]amino})methyl]amino}ethane-1,1-diol
• Synonyms: SC 45647; SC45647

Database IDs

• PubChem SID: 160967756; 46508272
• PubChem CID: 21158881

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.194925
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -1.4179587
• LogD (pH = 7.4): -0.51748437
• Log P: 1.642551
• Molar Refractivity: 96.7665 cm^3
• Polarizability: 37.931194 Å^3
• Polar Surface Area: 102.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 0.5
• LOG S: -3.08
• Solubility (Water): 2.74e-01 g/l

DETAILS

DrugBank - DB04778

Drug information: experimental