3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile

C13H14ClN3 — CID 102665227

IUPAC3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
SMILESCC(CC#N)N(C)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H14ClN3/c1-10(5-6-15)17(2)9-12-4-3-11(8-16)7-13(12)14/h3-4,7,10H,5,9H2,1-2H3
InChIKeyCYUHKQAODRXAMJ-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.95
Rot. Bonds4

About 3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile

3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile (PubChem CID 102665227) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
PubChem CID102665227
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
SMILESCC(CC#N)N(C)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H14ClN3/c1-10(5-6-15)17(2)9-12-4-3-11(8-16)7-13(12)14/h3-4,7,10H,5,9H2,1-2H3
InChIKeyCYUHKQAODRXAMJ-UHFFFAOYSA-N
XLogP2.95
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile
CID 63225451
3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
CID 102665214
4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile
CID 107869790
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068
3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
CID 102665322
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
CID 102665289
4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481303
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile
CID 102665286
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 102665414
3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
CID 61360593
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile (CID 102665227) is 3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile is CC(CC#N)N(C)Cc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile?
The InChIKey is CYUHKQAODRXAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c1-10(5-6-15)17(2)9-12-4-3-11(8-16)7-13(12)14/h3-4,7,10H,5,9H2,1-2H3.
What are the key properties of 3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile?
3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile has a molecular weight of 247.73 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile is sourced from PubChem (CID 102665227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).