4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride

C13H17ClN2S — CID 115615190

IUPAC4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride
SMILESC=CCSCCNCc1ccc(C#N)cc1.Cl
InChIInChI=1S/C13H16N2S.ClH/c1-2-8-16-9-7-15-11-13-5-3-12(10-14)4-6-13;/h2-6,15H,1,7-9,11H2;1H
InChIKeyNGWJYMPPACSRHP-UHFFFAOYSA-N
MW268.81 g/mol
LogP2.99
Rot. Bonds7

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

4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride (PubChem CID 115615190) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride
PubChem CID115615190
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride
SMILESC=CCSCCNCc1ccc(C#N)cc1.Cl
InChIInChI=1S/C13H16N2S.ClH/c1-2-8-16-9-7-15-11-13-5-3-12(10-14)4-6-13;/h2-6,15H,1,7-9,11H2;1H
InChIKeyNGWJYMPPACSRHP-UHFFFAOYSA-N
XLogP2.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 52.99
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-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
CID 106427385
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile
CID 111104955
N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647770
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615242
2-prop-2-enylsulfanyl-N-(thiophen-3-ylmethyl)ethanamine
CID 103647779
4-[(3-methylhex-5-enylamino)methyl]benzonitrile
CID 134232628
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661
N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615220
5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106429889
N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615198

Frequently Asked Questions

What is the IUPAC name of 4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride (CID 115615190) is 4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride is C=CCSCCNCc1ccc(C#N)cc1.Cl.
What is the InChIKey of 4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride?
The InChIKey is NGWJYMPPACSRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S.ClH/c1-2-8-16-9-7-15-11-13-5-3-12(10-14)4-6-13;/h2-6,15H,1,7-9,11H2;1H.
What are the key properties of 4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride?
4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride has a molecular weight of 268.81 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 115615190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).