3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol

C13H20ClNOS — CID 104854245

IUPAC3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1ccc(Cl)cc1C
InChIInChI=1S/C13H20ClNOS/c1-9-6-12(14)5-4-11(9)7-15-10(2)13(8-16)17-3/h4-6,10,13,15-16H,7-8H2,1-3H3
InChIKeyBKVBPXFYGAQVJJ-UHFFFAOYSA-N
MW273.83 g/mol
LogP2.85
Rot. Bonds6

About 3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol

3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 104854245) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
PubChem CID104854245
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1ccc(Cl)cc1C
InChIInChI=1S/C13H20ClNOS/c1-9-6-12(14)5-4-11(9)7-15-10(2)13(8-16)17-3/h4-6,10,13,15-16H,7-8H2,1-3H3
InChIKeyBKVBPXFYGAQVJJ-UHFFFAOYSA-N
XLogP2.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
CID 104854266
3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile
CID 106160792
3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol
CID 104854271
2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103923220
2-fluoro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103948796
3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160629
3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol
CID 111440312
5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 103861066
(2R)-2-[(4-chloro-2-methylphenyl)methylamino]-N-methylpropanamide
CID 91660689
2-(4-chloro-2-methylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801467
3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 103684950
3-[(4-chloro-2-methylphenyl)methylamino]butanamide
CID 104854330

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol (CID 104854245) is 3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCc1ccc(Cl)cc1C.
What is the InChIKey of 3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is BKVBPXFYGAQVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-9-6-12(14)5-4-11(9)7-15-10(2)13(8-16)17-3/h4-6,10,13,15-16H,7-8H2,1-3H3.
What are the key properties of 3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol?
3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 273.83 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 104854245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).