2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile

C16H23ClN2 — CID 67903059

IUPAC2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile
SMILESCC(C)N(C(C)C)C(C)C(C#N)c1ccccc1Cl
InChIInChI=1S/C16H23ClN2/c1-11(2)19(12(3)4)13(5)15(10-18)14-8-6-7-9-16(14)17/h6-9,11-13,15H,1-5H3
InChIKeyXQSXUHUMMIYWBN-UHFFFAOYSA-N
MW278.83 g/mol
LogP4.45
Rot. Bonds5

About 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile

2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile (PubChem CID 67903059) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile
PubChem CID67903059
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile
SMILESCC(C)N(C(C)C)C(C)C(C#N)c1ccccc1Cl
InChIInChI=1S/C16H23ClN2/c1-11(2)19(12(3)4)13(5)15(10-18)14-8-6-7-9-16(14)17/h6-9,11-13,15H,1-5H3
InChIKeyXQSXUHUMMIYWBN-UHFFFAOYSA-N
XLogP4.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-(2-chlorophenyl)ethyl]cyanamide
CID 81378997
[(1R)-1-(2-chlorophenyl)ethyl]cyanamide
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3-(2-chlorophenyl)-3-cyano-N,N-dimethylpropanamide
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2-(2,3-dichlorophenyl)propanenitrile
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2-chlorobenzaldehyde;(2R)-2-(2-chlorophenyl)-2-hydroxyacetonitrile
CID 160870687
2-[bis(prop-2-enyl)amino]-2-(2-chlorophenyl)acetonitrile
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2-(2-chlorophenyl)-2-(ethylamino)acetonitrile
CID 25213809
2-chloro-6-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile
CID 63510170
1-(2-chlorophenyl)ethylazanium chloride
CID 160644474
2-(3-chloro-2-iodophenyl)propanenitrile
CID 122656408
(2S)-3-methyl-2-(2-methylphenyl)butanenitrile
CID 92978892
2-chlorobenzaldehyde;(2S)-2-(2-chlorophenyl)-2-trimethylsilyloxyacetonitrile
CID 158704674

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile (CID 67903059) is 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile is CC(C)N(C(C)C)C(C)C(C#N)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile?
The InChIKey is XQSXUHUMMIYWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-11(2)19(12(3)4)13(5)15(10-18)14-8-6-7-9-16(14)17/h6-9,11-13,15H,1-5H3.
What are the key properties of 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile?
2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile has a molecular weight of 278.83 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[di(propan-2-yl)amino]butanenitrile is sourced from PubChem (CID 67903059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).