1,3-diaminobutan-2-one

C4H10N2O — CID 18683672

IUPAC1,3-diaminobutan-2-one
SMILESCC(N)C(=O)CN
InChIInChI=1S/C4H10N2O/c1-3(6)4(7)2-5/h3H,2,5-6H2,1H3
InChIKeyQGXRFSPKWGXYMG-UHFFFAOYSA-N
MW102.14 g/mol
LogP-1.14
Rot. Bonds2

About 1,3-diaminobutan-2-one

1,3-diaminobutan-2-one (PubChem CID 18683672) has the molecular formula C4H10N2O and a molecular weight of 102.14 g/mol. Its IUPAC name is 1,3-diaminobutan-2-one.

Molecular Properties

Compound Name1,3-diaminobutan-2-one
PubChem CID18683672
Molecular FormulaC4H10N2O
Molecular Weight102.14 g/mol
Exact Mass102.08
IUPAC Name1,3-diaminobutan-2-one
SMILESCC(N)C(=O)CN
InChIInChI=1S/C4H10N2O/c1-3(6)4(7)2-5/h3H,2,5-6H2,1H3
InChIKeyQGXRFSPKWGXYMG-UHFFFAOYSA-N
XLogP-1.14
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.14
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-aminopentan-3-one
CID 10986165
aminomethyl (2S)-2-aminopropanoate
CID 139681738
4-amino-3-oxopentanoic acid
CID 134247354
(4S)-4-amino-3-oxopentanamide
CID 23519305
1-amino-3-fluoro-4-methylpentan-2-one
CID 84648185
[(3R)-3-amino-2-oxobutyl]phosphonous acid
CID 91929119
1-amino-3-methylpentan-2-one;hydrochloride
CID 154878698
[(2S,3S)-5-amino-3-hydroxy-4-oxopentan-2-yl]oxidanium
CID 148947555
(3R)-3-amino-1-cyclopropylbutan-2-one
CID 96732436
tris(2-aminoacetic acid);2-aminopropanoic acid;sulfuric acid
CID 21441171
(6S)-6-amino-5-oxoheptanoic acid
CID 159323155
(2S)-2-aminopropanoic acid
CID 18446182

Frequently Asked Questions

What is the IUPAC name of 1,3-diaminobutan-2-one?
The IUPAC name of 1,3-diaminobutan-2-one (CID 18683672) is 1,3-diaminobutan-2-one.
What is the SMILES notation for 1,3-diaminobutan-2-one?
The canonical SMILES for 1,3-diaminobutan-2-one is CC(N)C(=O)CN.
What is the InChIKey of 1,3-diaminobutan-2-one?
The InChIKey is QGXRFSPKWGXYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O/c1-3(6)4(7)2-5/h3H,2,5-6H2,1H3.
What are the key properties of 1,3-diaminobutan-2-one?
1,3-diaminobutan-2-one has a molecular weight of 102.14 g/mol, XLogP of -1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diaminobutan-2-one is sourced from PubChem (CID 18683672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).