3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile

C15H21ClN2 — CID 63510817

IUPAC3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile
SMILESCC(C)(C)CC(C)(C)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H21ClN2/c1-14(2,3)10-15(4,5)18-13-7-6-11(9-17)8-12(13)16/h6-8,18H,10H2,1-5H3
InChIKeyUIDHDGXEVAHAPA-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.84
Rot. Bonds3

About 3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile

3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile (PubChem CID 63510817) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile
PubChem CID63510817
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile
SMILESCC(C)(C)CC(C)(C)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H21ClN2/c1-14(2,3)10-15(4,5)18-13-7-6-11(9-17)8-12(13)16/h6-8,18H,10H2,1-5H3
InChIKeyUIDHDGXEVAHAPA-UHFFFAOYSA-N
XLogP4.84
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(2-aminopropylamino)-3-chlorobenzonitrile
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3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile
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4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
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3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
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3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
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3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
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3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile (CID 63510817) is 3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile is CC(C)(C)CC(C)(C)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile?
The InChIKey is UIDHDGXEVAHAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-14(2,3)10-15(4,5)18-13-7-6-11(9-17)8-12(13)16/h6-8,18H,10H2,1-5H3.
What are the key properties of 3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile?
3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile has a molecular weight of 264.80 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile is sourced from PubChem (CID 63510817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).