2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile

C13H18N2O2S — CID 106158985

IUPAC2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NC(C)C(CO)SC)c1
InChIInChI=1S/C13H18N2O2S/c1-9(13(8-16)18-3)15-12-6-11(17-2)5-4-10(12)7-14/h4-6,9,13,15-16H,8H2,1-3H3
InChIKeyXIPMKXLUWDQQBW-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.09
Rot. Bonds6

About 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile

2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile (PubChem CID 106158985) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile
PubChem CID106158985
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NC(C)C(CO)SC)c1
InChIInChI=1S/C13H18N2O2S/c1-9(13(8-16)18-3)15-12-6-11(17-2)5-4-10(12)7-14/h4-6,9,13,15-16H,8H2,1-3H3
InChIKeyXIPMKXLUWDQQBW-UHFFFAOYSA-N
XLogP2.09
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-hydroxypropan-2-ylamino)-4-methoxybenzonitrile
CID 81305599
3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 103820027
2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
CID 81306634
2-(1-aminopropan-2-ylamino)-4-methoxybenzonitrile
CID 81304985
4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 113282602
2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile
CID 81300170
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile
CID 81302476
3-[(5-methoxy-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
CID 104696818
2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile
CID 81306719
3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
CID 81299735
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103820032
3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160629

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile?
The IUPAC name of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile (CID 106158985) is 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile is COc1ccc(C#N)c(NC(C)C(CO)SC)c1.
What is the InChIKey of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile?
The InChIKey is XIPMKXLUWDQQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(13(8-16)18-3)15-12-6-11(17-2)5-4-10(12)7-14/h4-6,9,13,15-16H,8H2,1-3H3.
What are the key properties of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile?
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile has a molecular weight of 266.37 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile is sourced from PubChem (CID 106158985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).