3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile

C16H16ClN3 — CID 102665321

IUPAC3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile
SMILESCN(CCc1ccncc1)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H16ClN3/c1-20(9-6-13-4-7-19-8-5-13)12-15-3-2-14(11-18)10-16(15)17/h2-5,7-8,10H,6,9,12H2,1H3
InChIKeySRTJHQSNUMZQNX-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.28
Rot. Bonds5

About 3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile

3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile (PubChem CID 102665321) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile
PubChem CID102665321
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile
SMILESCN(CCc1ccncc1)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H16ClN3/c1-20(9-6-13-4-7-19-8-5-13)12-15-3-2-14(11-18)10-16(15)17/h2-5,7-8,10H,6,9,12H2,1H3
InChIKeySRTJHQSNUMZQNX-UHFFFAOYSA-N
XLogP3.28
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine
CID 102662788
3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
CID 102665214
3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
CID 102665322
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]acetamide
CID 102665299
3-methyl-4-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 114481231
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 102665377
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
CID 82713869
3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile
CID 102665510
2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile
CID 22688898
2-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenol
CID 142098901
N-(3-cyanophenyl)-3-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 109026283
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 102665414

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile (CID 102665321) is 3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile is CN(CCc1ccncc1)Cc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile?
The InChIKey is SRTJHQSNUMZQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-20(9-6-13-4-7-19-8-5-13)12-15-3-2-14(11-18)10-16(15)17/h2-5,7-8,10H,6,9,12H2,1H3.
What are the key properties of 3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile?
3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile has a molecular weight of 285.78 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 102665321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).