3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile

C17H17ClN2 — CID 102665445

IUPAC3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile
SMILESCc1ccc(N(C)Cc2ccc(C#N)cc2Cl)c(C)c1
InChIInChI=1S/C17H17ClN2/c1-12-4-7-17(13(2)8-12)20(3)11-15-6-5-14(10-19)9-16(15)18/h4-9H,11H2,1-3H3
InChIKeyWIOQYHZJACKEPD-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.46
Rot. Bonds3

About 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile

3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile (PubChem CID 102665445) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile
PubChem CID102665445
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile
SMILESCc1ccc(N(C)Cc2ccc(C#N)cc2Cl)c(C)c1
InChIInChI=1S/C17H17ClN2/c1-12-4-7-17(13(2)8-12)20(3)11-15-6-5-14(10-19)9-16(15)18/h4-9H,11H2,1-3H3
InChIKeyWIOQYHZJACKEPD-UHFFFAOYSA-N
XLogP4.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-(N,2,4-trimethylanilino)benzonitrile
CID 63511821
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]acetamide
CID 102665299
3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
CID 102665322
3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
CID 102665214
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 102665377
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
CID 102665289
(2-chloro-4-cyanophenyl) 3-(2,4-dimethylphenyl)propanoate
CID 18225853
3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
CID 102665227
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
4-chloro-3-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106862898

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile (CID 102665445) is 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile is Cc1ccc(N(C)Cc2ccc(C#N)cc2Cl)c(C)c1.
What is the InChIKey of 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile?
The InChIKey is WIOQYHZJACKEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-12-4-7-17(13(2)8-12)20(3)11-15-6-5-14(10-19)9-16(15)18/h4-9H,11H2,1-3H3.
What are the key properties of 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile?
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile has a molecular weight of 284.79 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile is sourced from PubChem (CID 102665445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).