3,4-diaminohexan-2-one

C6H14N2O — CID 21059294

IUPAC3,4-diaminohexan-2-one
SMILESCCC(N)C(N)C(C)=O
InChIInChI=1S/C6H14N2O/c1-3-5(7)6(8)4(2)9/h5-6H,3,7-8H2,1-2H3
InChIKeyDXQBLTOUBMKGIP-UHFFFAOYSA-N
MW130.19 g/mol
LogP-0.36
Rot. Bonds3

About 3,4-diaminohexan-2-one

3,4-diaminohexan-2-one (PubChem CID 21059294) has the molecular formula C6H14N2O and a molecular weight of 130.19 g/mol. Its IUPAC name is 3,4-diaminohexan-2-one.

Molecular Properties

Compound Name3,4-diaminohexan-2-one
PubChem CID21059294
Molecular FormulaC6H14N2O
Molecular Weight130.19 g/mol
Exact Mass130.11
IUPAC Name3,4-diaminohexan-2-one
SMILESCCC(N)C(N)C(C)=O
InChIInChI=1S/C6H14N2O/c1-3-5(7)6(8)4(2)9/h5-6H,3,7-8H2,1-2H3
InChIKeyDXQBLTOUBMKGIP-UHFFFAOYSA-N
XLogP-0.36
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-diaminopentanoic acid
CID 22719142
(3R,4S)-4-amino-3-hydroxyhexan-2-one
CID 138626459
(3S,4R)-3-amino-4-ethylhex-5-yn-2-one
CID 171526477
hexane-3,4-diamine
CID 12656175
acetic acid;(2R)-2-aminobutanoic acid
CID 87105922
4-amino-3-dimethoxyphosphorylhexan-2-one
CID 176899353
(2R)-2-aminobutane-1,1-diol
CID 148517870
2-aminobutanoic acid;ethane
CID 90764297
aluminum 2-aminobutanoic acid
CID 19792235
2-aminobutanoic acid;sulfane
CID 162128083
(4S)-3-amino-4-sulfanylpentan-2-one
CID 118374887
(4S)-4-amino-3-hydroxyheptan-2-one
CID 58331979

Frequently Asked Questions

What is the IUPAC name of 3,4-diaminohexan-2-one?
The IUPAC name of 3,4-diaminohexan-2-one (CID 21059294) is 3,4-diaminohexan-2-one.
What is the SMILES notation for 3,4-diaminohexan-2-one?
The canonical SMILES for 3,4-diaminohexan-2-one is CCC(N)C(N)C(C)=O.
What is the InChIKey of 3,4-diaminohexan-2-one?
The InChIKey is DXQBLTOUBMKGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O/c1-3-5(7)6(8)4(2)9/h5-6H,3,7-8H2,1-2H3.
What are the key properties of 3,4-diaminohexan-2-one?
3,4-diaminohexan-2-one has a molecular weight of 130.19 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminohexan-2-one is sourced from PubChem (CID 21059294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).