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

C15H22N2O3S — CID 106160490

IUPAC4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile
SMILESCSC(CO)C(C)NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O3S/c1-11(15(9-18)21-2)17-8-13(19)10-20-14-5-3-12(7-16)4-6-14/h3-6,11,13,15,17-19H,8-10H2,1-2H3
InChIKeyDINHHOMMSRNFOS-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.00
Rot. Bonds9

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

4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile (PubChem CID 106160490) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile
PubChem CID106160490
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile
SMILESCSC(CO)C(C)NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O3S/c1-11(15(9-18)21-2)17-8-13(19)10-20-14-5-3-12(7-16)4-6-14/h3-6,11,13,15,17-19H,8-10H2,1-2H3
InChIKeyDINHHOMMSRNFOS-UHFFFAOYSA-N
XLogP1.00
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160479
4-[2-hydroxy-3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]benzonitrile
CID 79248869
4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
CID 83176338
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
CID 60902011
4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605
4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile
CID 100844307
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 110028593
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile (CID 106160490) is 4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile is CSC(CO)C(C)NCC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile?
The InChIKey is DINHHOMMSRNFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11(15(9-18)21-2)17-8-13(19)10-20-14-5-3-12(7-16)4-6-14/h3-6,11,13,15,17-19H,8-10H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile?
4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile has a molecular weight of 310.42 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile is sourced from PubChem (CID 106160490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).