2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile

C17H17ClN2S — CID 170225584

IUPAC2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile
SMILESCC(N)SC(Cc1cc(Cl)ccc1C#N)c1ccccc1
InChIInChI=1S/C17H17ClN2S/c1-12(20)21-17(13-5-3-2-4-6-13)10-15-9-16(18)8-7-14(15)11-19/h2-9,12,17H,10,20H2,1H3
InChIKeyCBYGXJGSRSQPOR-UHFFFAOYSA-N
MW316.86 g/mol
LogP4.53
Rot. Bonds5

About 2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile

2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile (PubChem CID 170225584) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile
PubChem CID170225584
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile
SMILESCC(N)SC(Cc1cc(Cl)ccc1C#N)c1ccccc1
InChIInChI=1S/C17H17ClN2S/c1-12(20)21-17(13-5-3-2-4-6-13)10-15-9-16(18)8-7-14(15)11-19/h2-9,12,17H,10,20H2,1H3
InChIKeyCBYGXJGSRSQPOR-UHFFFAOYSA-N
XLogP4.53
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate
CID 170228191
[(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate
CID 2303123
methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate
CID 171238457
2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile
CID 64917938
2-[(2S)-2-aminopropyl]-5-chlorobenzonitrile
CID 131218490
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434
N-(5-chloro-2-cyanophenyl)-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 2684093
methyl 2-(5-chloro-2-cyanoanilino)-2-phenylacetate
CID 63081565
1-(2-benzylsulfanyl-5-chlorophenyl)propan-2-amine
CID 114865844
2-[(2-amino-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-chlorobenzonitrile
CID 64919870
(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-amine;hydrochloride
CID 23404723
N-(5-chloro-2-cyanophenyl)-2-[[(1R)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131592

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile?
The IUPAC name of 2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile (CID 170225584) is 2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile?
The canonical SMILES for 2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile is CC(N)SC(Cc1cc(Cl)ccc1C#N)c1ccccc1.
What is the InChIKey of 2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile?
The InChIKey is CBYGXJGSRSQPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-12(20)21-17(13-5-3-2-4-6-13)10-15-9-16(18)8-7-14(15)11-19/h2-9,12,17H,10,20H2,1H3.
What are the key properties of 2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile?
2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile has a molecular weight of 316.86 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminoethylsulfanyl)-2-phenylethyl]-4-chlorobenzonitrile is sourced from PubChem (CID 170225584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).