4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile

C8H14N2O — CID 117038283

IUPAC4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile
SMILESCC(C)N(C)CC(=O)CC#N
InChIInChI=1S/C8H14N2O/c1-7(2)10(3)6-8(11)4-5-9/h7H,4,6H2,1-3H3
InChIKeyWVLDCDHIPFKYHH-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.81
Rot. Bonds4

About 4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile

4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile (PubChem CID 117038283) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile
PubChem CID117038283
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile
SMILESCC(C)N(C)CC(=O)CC#N
InChIInChI=1S/C8H14N2O/c1-7(2)10(3)6-8(11)4-5-9/h7H,4,6H2,1-3H3
InChIKeyWVLDCDHIPFKYHH-UHFFFAOYSA-N
XLogP0.81
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl(2-oxobutyl)amino]butanenitrile
CID 63223260
ethane;1-[methyl(propan-2-yl)amino]propan-2-one
CID 178033962
5-chloro-3-oxohexanenitrile
CID 167993448
2-cyano-N-(1-hydroxyethyl)-N-methylacetamide
CID 88839105
(5S)-5,6,6-trimethyl-3-oxoheptanenitrile
CID 95757202
1-[butan-2-yl(methyl)amino]butan-2-one
CID 62039500
N-methyl-2-[methyl(propan-2-yl)amino]acetamide
CID 89311183
1-(2,2-dimethylpropylamino)-3-[methyl(propan-2-yl)amino]propan-2-one
CID 155296542
3,5-dioxohexanenitrile
CID 14165401
2-cyano-N-propan-2-yl-N-propylacetamide
CID 43269670
4-[methyl-[2-(4-propylphenyl)ethyl]amino]-3-oxobutanenitrile
CID 117038559
4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile
CID 117038455

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile?
The IUPAC name of 4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile (CID 117038283) is 4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile.
What is the SMILES notation for 4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile?
The canonical SMILES for 4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile is CC(C)N(C)CC(=O)CC#N.
What is the InChIKey of 4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile?
The InChIKey is WVLDCDHIPFKYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-7(2)10(3)6-8(11)4-5-9/h7H,4,6H2,1-3H3.
What are the key properties of 4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile?
4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile has a molecular weight of 154.21 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile is sourced from PubChem (CID 117038283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).