2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile

C15H23N3S — CID 106034792

IUPAC2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NCCCN(C)C(C)C)c1C#N
InChIInChI=1S/C15H23N3S/c1-12(2)18(3)10-6-9-17-14-7-5-8-15(19-4)13(14)11-16/h5,7-8,12,17H,6,9-10H2,1-4H3
InChIKeyFGWAEYCSGFJYEB-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.42
Rot. Bonds7

About 2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile

2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile (PubChem CID 106034792) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile
PubChem CID106034792
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NCCCN(C)C(C)C)c1C#N
InChIInChI=1S/C15H23N3S/c1-12(2)18(3)10-6-9-17-14-7-5-8-15(19-4)13(14)11-16/h5,7-8,12,17H,6,9-10H2,1-4H3
InChIKeyFGWAEYCSGFJYEB-UHFFFAOYSA-N
XLogP3.42
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.42
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

2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid
CID 113385439
2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106261258
2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385604
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113457810
2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106173597
2-amino-3-[3-[methyl(propan-2-yl)amino]propylamino]benzenesulfonamide
CID 106036483
methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
CID 114283806
5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 63673791
2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile
CID 113385489
2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385585
2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 107533545

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile (CID 106034792) is 2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile is CSc1cccc(NCCCN(C)C(C)C)c1C#N.
What is the InChIKey of 2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile?
The InChIKey is FGWAEYCSGFJYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-12(2)18(3)10-6-9-17-14-7-5-8-15(19-4)13(14)11-16/h5,7-8,12,17H,6,9-10H2,1-4H3.
What are the key properties of 2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile?
2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile has a molecular weight of 277.44 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 106034792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).