3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile

C12H15ClN2S — CID 102664562

IUPAC3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
SMILESCSCCCNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2S/c1-16-6-2-5-15-9-11-4-3-10(8-14)7-12(11)13/h3-4,7,15H,2,5-6,9H2,1H3
InChIKeyQNSWGEMZUKKTNE-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.05
Rot. Bonds6

About 3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile

3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile (PubChem CID 102664562) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
PubChem CID102664562
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
SMILESCSCCCNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2S/c1-16-6-2-5-15-9-11-4-3-10(8-14)7-12(11)13/h3-4,7,15H,2,5-6,9H2,1H3
InChIKeyQNSWGEMZUKKTNE-UHFFFAOYSA-N
XLogP3.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
CID 102665127
3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile
CID 102664430
3-chloro-4-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]benzonitrile
CID 102663857
2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide
CID 102664033
3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 102664142
N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665024
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile (CID 102664562) is 3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile is CSCCCNCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile?
The InChIKey is QNSWGEMZUKKTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-16-6-2-5-15-9-11-4-3-10(8-14)7-12(11)13/h3-4,7,15H,2,5-6,9H2,1H3.
What are the key properties of 3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile?
3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile has a molecular weight of 254.79 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 102664562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).