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

C15H21ClN2 — CID 63510980

IUPAC4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile
SMILESCC(C)(C)CC(C)(C)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C15H21ClN2/c1-14(2,3)10-15(4,5)18-13-8-12(16)7-6-11(13)9-17/h6-8,18H,10H2,1-5H3
InChIKeyCGXFYRKZKIZOOH-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.84
Rot. Bonds3

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

4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile (PubChem CID 63510980) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile
PubChem CID63510980
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile
SMILESCC(C)(C)CC(C)(C)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C15H21ClN2/c1-14(2,3)10-15(4,5)18-13-8-12(16)7-6-11(13)9-17/h6-8,18H,10H2,1-5H3
InChIKeyCGXFYRKZKIZOOH-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

3-(5-chloro-2-cyanoanilino)-3-methylbutanamide
CID 114142911
3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile
CID 63510817
4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66170546
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile
CID 114942440
4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 64919411
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
4-amino-N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 114285571
4-chloro-2-(decylamino)benzonitrile
CID 64919418
3-(4-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096695
4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
CID 103896033
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile (CID 63510980) is 4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile is CC(C)(C)CC(C)(C)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile?
The InChIKey is CGXFYRKZKIZOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-14(2,3)10-15(4,5)18-13-8-12(16)7-6-11(13)9-17/h6-8,18H,10H2,1-5H3.
What are the key properties of 4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile?
4-chloro-2-(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 4-chloro-2-(2,4,4-trimethylpentan-2-ylamino)benzonitrile is sourced from PubChem (CID 63510980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).