2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile

C14H20N2OS — CID 106805172

IUPAC2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile
SMILESCCC(N)(C#N)CCCSc1ccc(OC)cc1
InChIInChI=1S/C14H20N2OS/c1-3-14(16,11-15)9-4-10-18-13-7-5-12(17-2)6-8-13/h5-8H,3-4,9-10,16H2,1-2H3
InChIKeyZNYLXBLUWMJSPS-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.20
Rot. Bonds7

About 2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile

2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile (PubChem CID 106805172) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile.

Molecular Properties

Compound Name2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile
PubChem CID106805172
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile
SMILESCCC(N)(C#N)CCCSc1ccc(OC)cc1
InChIInChI=1S/C14H20N2OS/c1-3-14(16,11-15)9-4-10-18-13-7-5-12(17-2)6-8-13/h5-8H,3-4,9-10,16H2,1-2H3
InChIKeyZNYLXBLUWMJSPS-UHFFFAOYSA-N
XLogP3.20
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712580
4-(4-methoxyphenyl)sulfanyl-2-methylbutan-2-amine
CID 117032804
2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile
CID 107667835
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile
CID 106805091
2-amino-2-ethyl-5-(3-methoxy-N-methylanilino)pentanenitrile
CID 106803438
2-amino-2-ethyl-5-(2-methylphenoxy)pentanenitrile
CID 106804572
2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile
CID 106804842
N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine
CID 62584307
4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile
CID 63054595
2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile
CID 59710658
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile?
The IUPAC name of 2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile (CID 106805172) is 2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile.
What is the SMILES notation for 2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile?
The canonical SMILES for 2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile is CCC(N)(C#N)CCCSc1ccc(OC)cc1.
What is the InChIKey of 2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile?
The InChIKey is ZNYLXBLUWMJSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-3-14(16,11-15)9-4-10-18-13-7-5-12(17-2)6-8-13/h5-8H,3-4,9-10,16H2,1-2H3.
What are the key properties of 2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile?
2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile has a molecular weight of 264.39 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile is sourced from PubChem (CID 106805172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).