2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile

C14H21N3S — CID 102624728

IUPAC2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile
SMILESCSCCC(C)N(C)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C14H21N3S/c1-11(7-9-18-3)17(2)13-4-5-14(16)12(10-13)6-8-15/h4-5,10-11H,6-7,9,16H2,1-3H3
InChIKeyMGPUFGUFOYVVAM-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.91
Rot. Bonds6

About 2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile

2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile (PubChem CID 102624728) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile
PubChem CID102624728
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile
SMILESCSCCC(C)N(C)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C14H21N3S/c1-11(7-9-18-3)17(2)13-4-5-14(16)12(10-13)6-8-15/h4-5,10-11H,6-7,9,16H2,1-3H3
InChIKeyMGPUFGUFOYVVAM-UHFFFAOYSA-N
XLogP2.91
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile
CID 102623938
2-[2-amino-5-[methoxy(methyl)amino]phenyl]acetonitrile
CID 102623942
2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile
CID 102624712
2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile
CID 102623926
2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid
CID 102624225
2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile
CID 102623676
2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile
CID 102623910
2-[2-amino-5-[methyl-(2-methylcyclohexyl)amino]phenyl]acetonitrile
CID 102624125
N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)pyridin-4-amine
CID 133492168
2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
CID 102624367
2-[2-amino-5-(N-ethyl-3-methylanilino)phenyl]acetonitrile
CID 102623968
2-[2-amino-5-[methyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile
CID 102623899

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile (CID 102624728) is 2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile is CSCCC(C)N(C)c1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile?
The InChIKey is MGPUFGUFOYVVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-11(7-9-18-3)17(2)13-4-5-14(16)12(10-13)6-8-15/h4-5,10-11H,6-7,9,16H2,1-3H3.
What are the key properties of 2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile?
2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile has a molecular weight of 263.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102624728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).