(2R)-2-[(2-{[(2R)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol hydrochloride

• ChemBase ID: 121861
• Molecular Formular: C10H25ClN2O2
• Molecular Mass: 240.7707
• Monoisotopic Mass: 240.16045573
• SMILES: N([C@@H](CO)CC)CCN[C@@H](CO)CC.Cl
• Canonical SMILES: CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl
• InChI: InChI=1S/C10H24N2O2.ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;/h9-14H,3-8H2,1-2H3;1H/t9-,10-;/m1./s1
• InChIKey: ZVRRAFGIXXGENK-DHTOPLTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2-{[(2R)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol hydrochloride
• IUPAC Traditional name: (2R)-2-[(2-{[(2R)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol hydrochloride
• Synonyms: (2R,2'R)-2,2'-(ethane-1,2-diylbis(azanediyl))bis(butan-1-ol) hydrochloride

Database IDs

• PubChem SID: 162216214
• PubChem CID: 6852402

CALCULATED PROPERTIES

• Acid pKa: 14.819909
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.4261327
• LogD (pH = 7.4): -2.2525384
• Log P: -0.059291072
• Molar Refractivity: 57.888 cm^3
• Polarizability: 23.439148 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl