1-aminobutane-2,2-diol

C8H22N2O4 — CID 158169246

IUPAC1-aminobutane-2,2-diol
SMILESCCC(O)(O)CN.CCC(O)(O)CN
InChIInChI=1S/2C4H11NO2/c2*1-2-4(6,7)3-5/h2*6-7H,2-3,5H2,1H3
InChIKeyFXGALAAAWPWDHE-UHFFFAOYSA-N
MW210.27 g/mol
LogP-1.93
Rot. Bonds4

About 1-aminobutane-2,2-diol

1-aminobutane-2,2-diol (PubChem CID 158169246) has the molecular formula C8H22N2O4 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-aminobutane-2,2-diol.

Molecular Properties

Compound Name1-aminobutane-2,2-diol
PubChem CID158169246
Molecular FormulaC8H22N2O4
Molecular Weight210.27 g/mol
Exact Mass210.16
IUPAC Name1-aminobutane-2,2-diol
SMILESCCC(O)(O)CN.CCC(O)(O)CN
InChIInChI=1S/2C4H11NO2/c2*1-2-4(6,7)3-5/h2*6-7H,2-3,5H2,1H3
InChIKeyFXGALAAAWPWDHE-UHFFFAOYSA-N
XLogP-1.93
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.27
LogP ≤ 5-1.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-methylbutan-2-ol;hydrochloride
CID 87715344
1-aminooctadecane-2,2-diol
CID 87604063
1-amino-3,3-dimethylpentane-2,2-diol
CID 87668093
pentane-1,3,3-triol
CID 22001019
acetic acid;2-aminoethane-1,1,1-triol
CID 87882010
1-amino-2-methylpropan-2-ol;ethanol;tantalum
CID 174826952
methanamine;2-methylbutan-2-ol
CID 142079467
4-(aminomethyl)-2,4-dimethylhexan-2-ol
CID 89363832
2,2-diethyl-3,3-dimethylpentan-1-amine
CID 166876877
2-(aminomethyl)-2-ethylpropane-1,3-diol
CID 22736429
1-bromopentane-3,3-diol
CID 141205989
2-aminobutan-2-ol;propane
CID 174346487

Frequently Asked Questions

What is the IUPAC name of 1-aminobutane-2,2-diol?
The IUPAC name of 1-aminobutane-2,2-diol (CID 158169246) is 1-aminobutane-2,2-diol.
What is the SMILES notation for 1-aminobutane-2,2-diol?
The canonical SMILES for 1-aminobutane-2,2-diol is CCC(O)(O)CN.CCC(O)(O)CN.
What is the InChIKey of 1-aminobutane-2,2-diol?
The InChIKey is FXGALAAAWPWDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11NO2/c2*1-2-4(6,7)3-5/h2*6-7H,2-3,5H2,1H3.
What are the key properties of 1-aminobutane-2,2-diol?
1-aminobutane-2,2-diol has a molecular weight of 210.27 g/mol, XLogP of -1.93, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutane-2,2-diol is sourced from PubChem (CID 158169246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).