1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride

C17H20Cl2NO2S- — CID 45108774

IUPAC1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride
SMILESCOc1ccc(SCC(O)CNCc2ccc(Cl)cc2)cc1.[Cl-]
InChIInChI=1S/C17H20ClNO2S.ClH/c1-21-16-6-8-17(9-7-16)22-12-15(20)11-19-10-13-2-4-14(18)5-3-13;/h2-9,15,19-20H,10-12H2,1H3;1H/p-1
InChIKeyBDVHDICWHRAGGR-UHFFFAOYSA-M
MW373.33 g/mol
LogP0.60
Rot. Bonds8

About 1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride

1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride (PubChem CID 45108774) has the molecular formula C17H20Cl2NO2S- and a molecular weight of 373.33 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride
PubChem CID45108774
Molecular FormulaC17H20Cl2NO2S-
Molecular Weight373.33 g/mol
Exact Mass372.06
IUPAC Name1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride
SMILESCOc1ccc(SCC(O)CNCc2ccc(Cl)cc2)cc1.[Cl-]
InChIInChI=1S/C17H20ClNO2S.ClH/c1-21-16-6-8-17(9-7-16)22-12-15(20)11-19-10-13-2-4-14(18)5-3-13;/h2-9,15,19-20H,10-12H2,1H3;1H/p-1
InChIKeyBDVHDICWHRAGGR-UHFFFAOYSA-M
XLogP0.60
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 34364222
1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 115476235
1-[(4-methoxyphenyl)methylamino]butan-2-ol
CID 23060649
1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-2-ol
CID 61375521
1-(4-chlorophenyl)sulfanyl-3-(4-methylphenyl)propan-2-ol
CID 66145326
3-[(6-methoxynaphthalen-2-yl)methylamino]propane-1,2-diol
CID 66175454
1-[(4-chlorophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 60632998
1-(4-chlorophenyl)sulfanylbutan-2-ol
CID 22247728
2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)ethanol
CID 82312256
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191753
(1R)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 28738276
N-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 796206

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride?
The IUPAC name of 1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride (CID 45108774) is 1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride.
What is the SMILES notation for 1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride?
The canonical SMILES for 1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride is COc1ccc(SCC(O)CNCc2ccc(Cl)cc2)cc1.[Cl-].
What is the InChIKey of 1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride?
The InChIKey is BDVHDICWHRAGGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20ClNO2S.ClH/c1-21-16-6-8-17(9-7-16)22-12-15(20)11-19-10-13-2-4-14(18)5-3-13;/h2-9,15,19-20H,10-12H2,1H3;1H/p-1.
What are the key properties of 1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride?
1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride has a molecular weight of 373.33 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride is sourced from PubChem (CID 45108774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).