3-[3-oxobutyl(propan-2-yl)amino]propanenitrile

C10H18N2O — CID 62036972

IUPAC3-[3-oxobutyl(propan-2-yl)amino]propanenitrile
SMILESCC(=O)CCN(CCC#N)C(C)C
InChIInChI=1S/C10H18N2O/c1-9(2)12(7-4-6-11)8-5-10(3)13/h9H,4-5,7-8H2,1-3H3
InChIKeyOXOSILMFFGMAMV-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.59
Rot. Bonds6

About 3-[3-oxobutyl(propan-2-yl)amino]propanenitrile

3-[3-oxobutyl(propan-2-yl)amino]propanenitrile (PubChem CID 62036972) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-[3-oxobutyl(propan-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[3-oxobutyl(propan-2-yl)amino]propanenitrile
PubChem CID62036972
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name3-[3-oxobutyl(propan-2-yl)amino]propanenitrile
SMILESCC(=O)CCN(CCC#N)C(C)C
InChIInChI=1S/C10H18N2O/c1-9(2)12(7-4-6-11)8-5-10(3)13/h9H,4-5,7-8H2,1-3H3
InChIKeyOXOSILMFFGMAMV-UHFFFAOYSA-N
XLogP1.59
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-oxopropyl(propan-2-yl)amino]propanenitrile
CID 62036211
3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile
CID 114449032
3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile
CID 103734410
3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925711
3-[cyanomethyl(propan-2-yl)amino]propanoic acid
CID 60838486
3-[2-methylpropyl(4-oxopentyl)amino]propanenitrile
CID 62052627
4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 54925440
3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile
CID 62035638
3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile
CID 62229326
N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide
CID 107026385
3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
CID 62036209

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxobutyl(propan-2-yl)amino]propanenitrile?
The IUPAC name of 3-[3-oxobutyl(propan-2-yl)amino]propanenitrile (CID 62036972) is 3-[3-oxobutyl(propan-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[3-oxobutyl(propan-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[3-oxobutyl(propan-2-yl)amino]propanenitrile is CC(=O)CCN(CCC#N)C(C)C.
What is the InChIKey of 3-[3-oxobutyl(propan-2-yl)amino]propanenitrile?
The InChIKey is OXOSILMFFGMAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-9(2)12(7-4-6-11)8-5-10(3)13/h9H,4-5,7-8H2,1-3H3.
What are the key properties of 3-[3-oxobutyl(propan-2-yl)amino]propanenitrile?
3-[3-oxobutyl(propan-2-yl)amino]propanenitrile has a molecular weight of 182.27 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxobutyl(propan-2-yl)amino]propanenitrile is sourced from PubChem (CID 62036972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).