2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine

C16H18ClNO2S — CID 106866158

IUPAC2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine
SMILESCc1ccc(CC(N)c2ccc(S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C16H18ClNO2S/c1-11-3-4-13(15(17)9-11)10-16(18)12-5-7-14(8-6-12)21(2,19)20/h3-9,16H,10,18H2,1-2H3
InChIKeyIQMAYDJYGBNKNT-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.29
Rot. Bonds4

About 2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine

2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine (PubChem CID 106866158) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine
PubChem CID106866158
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine
SMILESCc1ccc(CC(N)c2ccc(S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C16H18ClNO2S/c1-11-3-4-13(15(17)9-11)10-16(18)12-5-7-14(8-6-12)21(2,19)20/h3-9,16H,10,18H2,1-2H3
InChIKeyIQMAYDJYGBNKNT-UHFFFAOYSA-N
XLogP3.29
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-1-(4-methylsulfonylphenyl)ethanamine
CID 115796252
2-(2-chloro-4-methylphenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 106866944
4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline
CID 106867526
2-(2-chloro-4-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)ethanamine
CID 107503151
1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol
CID 106868016
5-(2-chloro-4-methylphenyl)-4-methylpentan-2-amine
CID 106870188
2-(2,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 63414213
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 64628350
2-(2-chloro-4-methylphenyl)-1-quinolin-6-ylethanamine
CID 106867176
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
1-(4-bromo-2-chlorophenyl)-2-(2-chloro-4-methylphenyl)ethanamine
CID 106867036
2-(5-ethylthiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanamine
CID 115842561

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine (CID 106866158) is 2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine is Cc1ccc(CC(N)c2ccc(S(C)(=O)=O)cc2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine?
The InChIKey is IQMAYDJYGBNKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-11-3-4-13(15(17)9-11)10-16(18)12-5-7-14(8-6-12)21(2,19)20/h3-9,16H,10,18H2,1-2H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine?
2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine has a molecular weight of 323.85 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 106866158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).