3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile

C14H19ClN2 — CID 63926297

IUPAC3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
SMILESCC(C)CCC(C)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H19ClN2/c1-10(2)4-5-11(3)17-14-7-6-12(9-16)8-13(14)15/h6-8,10-11,17H,4-5H2,1-3H3
InChIKeyYQTLSBGGVAYSEG-UHFFFAOYSA-N
MW250.77 g/mol
LogP4.45
Rot. Bonds5

About 3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile

3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile (PubChem CID 63926297) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is 3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
PubChem CID63926297
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
SMILESCC(C)CCC(C)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H19ClN2/c1-10(2)4-5-11(3)17-14-7-6-12(9-16)8-13(14)15/h6-8,10-11,17H,4-5H2,1-3H3
InChIKeyYQTLSBGGVAYSEG-UHFFFAOYSA-N
XLogP4.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83176852
4-methyl-3-(5-methylhexan-2-ylamino)benzonitrile
CID 63477258
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819
3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 107807278
3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile
CID 107807511
3-chloro-4-(hex-1-yn-3-ylamino)benzonitrile
CID 106230863
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
2-(2-chloro-4-cyanoanilino)-3-methylbutanamide
CID 106345598

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile (CID 63926297) is 3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile is CC(C)CCC(C)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile?
The InChIKey is YQTLSBGGVAYSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2/c1-10(2)4-5-11(3)17-14-7-6-12(9-16)8-13(14)15/h6-8,10-11,17H,4-5H2,1-3H3.
What are the key properties of 3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile?
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile has a molecular weight of 250.77 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile is sourced from PubChem (CID 63926297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).