(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol

C17H19Cl2NOS — CID 118675659

IUPAC(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol
SMILESCNC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1SC
InChIInChI=1S/C17H19Cl2NOS/c1-20-10-13(11-7-8-14(18)15(19)9-11)17(21)12-5-3-4-6-16(12)22-2/h3-9,13,17,20-21H,10H2,1-2H3/t13-,17-/m0/s1
InChIKeyHZSJACIMFDUAAV-GUYCJALGSA-N
MW356.32 g/mol
LogP4.75
Rot. Bonds6

About (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol

(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol (PubChem CID 118675659) has the molecular formula C17H19Cl2NOS and a molecular weight of 356.32 g/mol. Its IUPAC name is (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol
PubChem CID118675659
Molecular FormulaC17H19Cl2NOS
Molecular Weight356.32 g/mol
Exact Mass355.06
IUPAC Name(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol
SMILESCNC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1SC
InChIInChI=1S/C17H19Cl2NOS/c1-20-10-13(11-7-8-14(18)15(19)9-11)17(21)12-5-3-4-6-16(12)22-2/h3-9,13,17,20-21H,10H2,1-2H3/t13-,17-/m0/s1
InChIKeyHZSJACIMFDUAAV-GUYCJALGSA-N
XLogP4.75
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid
CID 118675680
1-(3,4-dichlorophenyl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine
CID 79215705
1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 118675472
(1R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-thiophen-3-ylpropan-1-ol
CID 134419988
(1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol
CID 134419986
3-amino-2-(3,4-dichlorophenyl)-1-(2-methylphenyl)propan-1-ol
CID 65190727
[2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methoxyphenyl)propyl]carbamic acid
CID 118675649
(1R,2S)-1-(3-chloro-4-pyridinyl)-3-(methylamino)-2-naphthalen-2-ylpropan-1-ol
CID 86288293
(1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol;hydrochloride
CID 118675442
2-(3,4-dichlorophenyl)-4-methyl-1-(methylamino)pentan-3-one
CID 143606930
2-methyl-1-(2-methylsulfanylphenyl)propan-1-ol
CID 115840237
[(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid
CID 118675734

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol?
The IUPAC name of (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol (CID 118675659) is (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol?
The canonical SMILES for (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol is CNC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1SC.
What is the InChIKey of (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol?
The InChIKey is HZSJACIMFDUAAV-GUYCJALGSA-N. The full InChI is InChI=1S/C17H19Cl2NOS/c1-20-10-13(11-7-8-14(18)15(19)9-11)17(21)12-5-3-4-6-16(12)22-2/h3-9,13,17,20-21H,10H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol?
(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol has a molecular weight of 356.32 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 118675659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).