1-[amino(methyl)amino]butan-2-one

C5H12N2O — CID 146213557

IUPAC1-[amino(methyl)amino]butan-2-one
SMILESCCC(=O)CN(C)N
InChIInChI=1S/C5H12N2O/c1-3-5(8)4-7(2)6/h3-4,6H2,1-2H3
InChIKeyBWMKWCGDRRVCAC-UHFFFAOYSA-N
MW116.16 g/mol
LogP-0.23
Rot. Bonds3

About 1-[amino(methyl)amino]butan-2-one

1-[amino(methyl)amino]butan-2-one (PubChem CID 146213557) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is 1-[amino(methyl)amino]butan-2-one.

Molecular Properties

Compound Name1-[amino(methyl)amino]butan-2-one
PubChem CID146213557
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name1-[amino(methyl)amino]butan-2-one
SMILESCCC(=O)CN(C)N
InChIInChI=1S/C5H12N2O/c1-3-5(8)4-7(2)6/h3-4,6H2,1-2H3
InChIKeyBWMKWCGDRRVCAC-UHFFFAOYSA-N
XLogP-0.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[amino(methyl)amino]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-amino-2-oxoethyl)-(2-oxobutyl)amino]acetamide
CID 62922447
1-[butan-2-yl(methyl)amino]butan-2-one
CID 62039500
1-[methyl(2-methylbutan-2-yl)amino]butan-2-one
CID 63966415
pentan-3-one;trihydrochloride
CID 172711203
hydrogen peroxide;pentan-3-one
CID 18361632
1-[(2-hydroxy-2-methylpropyl)-methylamino]butan-2-one
CID 79390253
1-[1,1-difluoropropyl(methyl)amino]butan-2-one
CID 154671416
1-[[(2S)-1-aminopropan-2-yl]-ethylamino]butan-2-one
CID 89221095
1-[2-ethoxyethyl(methyl)amino]butan-2-one
CID 81057911
1-[bis(2-oxobutyl)amino]-3-methylbutan-2-one
CID 135280790
2-[4-[methyl(2-oxobutyl)amino]butyl]guanidine
CID 167242341
3-[methyl(2-oxobutyl)amino]butanenitrile
CID 63223260

Frequently Asked Questions

What is the IUPAC name of 1-[amino(methyl)amino]butan-2-one?
The IUPAC name of 1-[amino(methyl)amino]butan-2-one (CID 146213557) is 1-[amino(methyl)amino]butan-2-one.
What is the SMILES notation for 1-[amino(methyl)amino]butan-2-one?
The canonical SMILES for 1-[amino(methyl)amino]butan-2-one is CCC(=O)CN(C)N.
What is the InChIKey of 1-[amino(methyl)amino]butan-2-one?
The InChIKey is BWMKWCGDRRVCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-3-5(8)4-7(2)6/h3-4,6H2,1-2H3.
What are the key properties of 1-[amino(methyl)amino]butan-2-one?
1-[amino(methyl)amino]butan-2-one has a molecular weight of 116.16 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(methyl)amino]butan-2-one is sourced from PubChem (CID 146213557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).