4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol

C13H20ClNO2S — CID 104646395

IUPAC4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
SMILESCOc1cc(Cl)cc(CNC(C)CCSC)c1O
InChIInChI=1S/C13H20ClNO2S/c1-9(4-5-18-3)15-8-10-6-11(14)7-12(17-2)13(10)16/h6-7,9,15-16H,4-5,8H2,1-3H3
InChIKeyZJVXARROISFEHT-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.29
Rot. Bonds7

About 4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol

4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol (PubChem CID 104646395) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is 4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
PubChem CID104646395
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
SMILESCOc1cc(Cl)cc(CNC(C)CCSC)c1O
InChIInChI=1S/C13H20ClNO2S/c1-9(4-5-18-3)15-8-10-6-11(14)7-12(17-2)13(10)16/h6-7,9,15-16H,4-5,8H2,1-3H3
InChIKeyZJVXARROISFEHT-UHFFFAOYSA-N
XLogP3.29
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-isopropoxy-3-methoxybenzyl)-N-ethylamine
CID 15944906
2-{[(2-Chlorobenzyl)amino]methyl}-6-methoxyphenol
CID 28446881
2-{[(3-Chlorobenzyl)amino]methyl}-6-methoxyphenol
CID 45030038
2-{[(3-Chloro-4-fluorobenzyl)amino]methyl}-6-methoxyphenol
CID 45030040
2-[(5-Chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 2727631
[(5-Chloro-3-methoxy-2-prop-2-enyloxyphenyl)methyl]cyclopentylamine
CID 2238645
N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine
CID 7315130
2-[(5-Chloro-2-ethoxy-3-methoxybenzyl)amino]ethanol
CID 17157097
6-(Aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol
CID 84673739
6-(1-Aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol
CID 84685231
4-Chloro-3-fluoro-2-methoxy-6-(methylaminomethyl)phenol
CID 84685232
4-Chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol
CID 84705316

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol?
The IUPAC name of 4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol (CID 104646395) is 4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol?
The canonical SMILES for 4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol is COc1cc(Cl)cc(CNC(C)CCSC)c1O.
What is the InChIKey of 4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol?
The InChIKey is ZJVXARROISFEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-9(4-5-18-3)15-8-10-6-11(14)7-12(17-2)13(10)16/h6-7,9,15-16H,4-5,8H2,1-3H3.
What are the key properties of 4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol?
4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol has a molecular weight of 289.83 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol is sourced from PubChem (CID 104646395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).