3-[methyl(2-oxobutyl)amino]butanenitrile

C9H16N2O — CID 63223260

IUPAC3-[methyl(2-oxobutyl)amino]butanenitrile
SMILESCCC(=O)CN(C)C(C)CC#N
InChIInChI=1S/C9H16N2O/c1-4-9(12)7-11(3)8(2)5-6-10/h8H,4-5,7H2,1-3H3
InChIKeyYOJJPEHFPIWQOQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.20
Rot. Bonds5

About 3-[methyl(2-oxobutyl)amino]butanenitrile

3-[methyl(2-oxobutyl)amino]butanenitrile (PubChem CID 63223260) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[methyl(2-oxobutyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl(2-oxobutyl)amino]butanenitrile
PubChem CID63223260
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[methyl(2-oxobutyl)amino]butanenitrile
SMILESCCC(=O)CN(C)C(C)CC#N
InChIInChI=1S/C9H16N2O/c1-4-9(12)7-11(3)8(2)5-6-10/h8H,4-5,7H2,1-3H3
InChIKeyYOJJPEHFPIWQOQ-UHFFFAOYSA-N
XLogP1.20
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[butan-2-yl(methyl)amino]butan-2-one
CID 62039500
N-(2-cyanoethyl)-2-[1-cyanopropan-2-yl(methyl)amino]-N-methylacetamide
CID 55219777
ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate
CID 113369733
3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223481
2-[1-cyanopropan-2-yl(methyl)amino]-N-cyclopentylacetamide
CID 63228388
4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile
CID 117038283
3-[methyl-(2-oxo-2-thiophen-2-ylethyl)amino]butanenitrile
CID 63223350
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223172
N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide
CID 63222153
3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile
CID 103070580
3-[2-aminoethyl(methyl)amino]butanenitrile
CID 62687203
2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide
CID 63224261

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-oxobutyl)amino]butanenitrile?
The IUPAC name of 3-[methyl(2-oxobutyl)amino]butanenitrile (CID 63223260) is 3-[methyl(2-oxobutyl)amino]butanenitrile.
What is the SMILES notation for 3-[methyl(2-oxobutyl)amino]butanenitrile?
The canonical SMILES for 3-[methyl(2-oxobutyl)amino]butanenitrile is CCC(=O)CN(C)C(C)CC#N.
What is the InChIKey of 3-[methyl(2-oxobutyl)amino]butanenitrile?
The InChIKey is YOJJPEHFPIWQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-9(12)7-11(3)8(2)5-6-10/h8H,4-5,7H2,1-3H3.
What are the key properties of 3-[methyl(2-oxobutyl)amino]butanenitrile?
3-[methyl(2-oxobutyl)amino]butanenitrile has a molecular weight of 168.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-oxobutyl)amino]butanenitrile is sourced from PubChem (CID 63223260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).