1,4-diaminobutane-2,3-diol

C4H12N2O2 — CID 4140858

IUPAC1,4-diaminobutane-2,3-diol
SMILESNCC(O)C(O)CN
InChIInChI=1S/C4H12N2O2/c5-1-3(7)4(8)2-6/h3-4,7-8H,1-2,5-6H2
InChIKeyHYXRUUHQXNAFAJ-UHFFFAOYSA-N
MW120.15 g/mol
LogP-2.37
Rot. Bonds3

About 1,4-diaminobutane-2,3-diol

1,4-diaminobutane-2,3-diol (PubChem CID 4140858) has the molecular formula C4H12N2O2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 1,4-diaminobutane-2,3-diol.

Molecular Properties

Compound Name1,4-diaminobutane-2,3-diol
PubChem CID4140858
Molecular FormulaC4H12N2O2
Molecular Weight120.15 g/mol
Exact Mass120.09
IUPAC Name1,4-diaminobutane-2,3-diol
SMILESNCC(O)C(O)CN
InChIInChI=1S/C4H12N2O2/c5-1-3(7)4(8)2-6/h3-4,7-8H,1-2,5-6H2
InChIKeyHYXRUUHQXNAFAJ-UHFFFAOYSA-N
XLogP-2.37
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 5-2.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-Amino-1,2-propanediol
CID 73561
1-Amino-3-(aminooxy)propan-2-ol
CID 13273093
(S)1-Amino-3-aminooxy-propan-2-ol
CID 13273094
(R)1-Amino-3-aminooxy-propan-2-ol
CID 13273095
3-Amino-1,2-propanediol, (S)-
CID 440902
(2R)-3-aminopropane-1,2-diol
CID 6994409
2-Hydroxyputrescine
CID 164656
4-Amino-1,2-butanediol
CID 14325610
1-Aminobutane-2,3-diol
CID 14325614
1,4-Diaminobutan-2-ol dihydrochloride
CID 12531032
O,O'-Bis(3-aminopropyl)polyethylene glycol 1'500
CID 16211282
meso-1,4-Diamino-2,3-butanediol dihydrochloride
CID 16218442

Frequently Asked Questions

What is the IUPAC name of 1,4-diaminobutane-2,3-diol?
The IUPAC name of 1,4-diaminobutane-2,3-diol (CID 4140858) is 1,4-diaminobutane-2,3-diol.
What is the SMILES notation for 1,4-diaminobutane-2,3-diol?
The canonical SMILES for 1,4-diaminobutane-2,3-diol is NCC(O)C(O)CN.
What is the InChIKey of 1,4-diaminobutane-2,3-diol?
The InChIKey is HYXRUUHQXNAFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O2/c5-1-3(7)4(8)2-6/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 1,4-diaminobutane-2,3-diol?
1,4-diaminobutane-2,3-diol has a molecular weight of 120.15 g/mol, XLogP of -2.37, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diaminobutane-2,3-diol is sourced from PubChem (CID 4140858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).