3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile

C14H18N2S — CID 106427385

IUPAC3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
SMILESC=CCSCCNCc1ccc(C#N)cc1C
InChIInChI=1S/C14H18N2S/c1-3-7-17-8-6-16-11-14-5-4-13(10-15)9-12(14)2/h3-5,9,16H,1,6-8,11H2,2H3
InChIKeyORIILXDUZGODSE-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.88
Rot. Bonds7

About 3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile

3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile (PubChem CID 106427385) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
PubChem CID106427385
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
SMILESC=CCSCCNCc1ccc(C#N)cc1C
InChIInChI=1S/C14H18N2S/c1-3-7-17-8-6-16-11-14-5-4-13(10-15)9-12(14)2/h3-5,9,16H,1,6-8,11H2,2H3
InChIKeyORIILXDUZGODSE-UHFFFAOYSA-N
XLogP2.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647860
4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride
CID 115615190
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
CID 114480868
N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615243
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol
CID 115907019
4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
CID 114480256
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
CID 114479914
N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 115732344

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile (CID 106427385) is 3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile is C=CCSCCNCc1ccc(C#N)cc1C.
What is the InChIKey of 3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile?
The InChIKey is ORIILXDUZGODSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-3-7-17-8-6-16-11-14-5-4-13(10-15)9-12(14)2/h3-5,9,16H,1,6-8,11H2,2H3.
What are the key properties of 3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile?
3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile has a molecular weight of 246.38 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile is sourced from PubChem (CID 106427385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).