2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol

C13H20ClNOS — CID 81159397

IUPAC2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
SMILESCC(C)CNCc1ccc(SCCO)c(Cl)c1
InChIInChI=1S/C13H20ClNOS/c1-10(2)8-15-9-11-3-4-13(12(14)7-11)17-6-5-16/h3-4,7,10,15-16H,5-6,8-9H2,1-2H3
InChIKeyQMUVMRLNRZVOKA-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.17
Rot. Bonds7

About 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol

2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol (PubChem CID 81159397) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
PubChem CID81159397
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
SMILESCC(C)CNCc1ccc(SCCO)c(Cl)c1
InChIInChI=1S/C13H20ClNOS/c1-10(2)8-15-9-11-3-4-13(12(14)7-11)17-6-5-16/h3-4,7,10,15-16H,5-6,8-9H2,1-2H3
InChIKeyQMUVMRLNRZVOKA-UHFFFAOYSA-N
XLogP3.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107761895
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol
CID 81160117
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 81160613
N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 81159850
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol
CID 63056516
[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol
CID 107762259
N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160691
3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 81143287
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol
CID 81160010
N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 81160685
N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 81159841

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol?
The IUPAC name of 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol (CID 81159397) is 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol.
What is the SMILES notation for 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol?
The canonical SMILES for 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol is CC(C)CNCc1ccc(SCCO)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol?
The InChIKey is QMUVMRLNRZVOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-10(2)8-15-9-11-3-4-13(12(14)7-11)17-6-5-16/h3-4,7,10,15-16H,5-6,8-9H2,1-2H3.
What are the key properties of 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol?
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol has a molecular weight of 273.83 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol is sourced from PubChem (CID 81159397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).