2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile

C12H17N3S — CID 102624367

IUPAC2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
SMILESCSCCCNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C12H17N3S/c1-16-8-2-7-15-11-3-4-12(14)10(9-11)5-6-13/h3-4,9,15H,2,5,7-8,14H2,1H3
InChIKeyLXUDZKLYLLFVQJ-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.50
Rot. Bonds6

About 2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile

2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile (PubChem CID 102624367) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
PubChem CID102624367
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
SMILESCSCCCNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C12H17N3S/c1-16-8-2-7-15-11-3-4-12(14)10(9-11)5-6-13/h3-4,9,15H,2,5,7-8,14H2,1H3
InChIKeyLXUDZKLYLLFVQJ-UHFFFAOYSA-N
XLogP2.50
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
CID 107843953
N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide
CID 106333705
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-(2-phenylethylamino)phenyl]acetonitrile
CID 102623736
2-[2-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]phenyl]acetonitrile
CID 102624210
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
CID 102624259
2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile
CID 102624530
2-[2-amino-5-(2-cyclopentylethylamino)phenyl]acetonitrile
CID 102623958
2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile
CID 102624716
2-[2-amino-5-[2-[cyclopentyl(methyl)amino]ethylamino]phenyl]acetonitrile
CID 102624332
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile (CID 102624367) is 2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile is CSCCCNc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile?
The InChIKey is LXUDZKLYLLFVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-16-8-2-7-15-11-3-4-12(14)10(9-11)5-6-13/h3-4,9,15H,2,5,7-8,14H2,1H3.
What are the key properties of 2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile?
2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile has a molecular weight of 235.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile is sourced from PubChem (CID 102624367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).