1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine

C14H22ClNO2S — CID 106866902

IUPAC1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1ccc(C)cc1Cl)C(C)S(C)(=O)=O
InChIInChI=1S/C14H22ClNO2S/c1-5-16-14(11(3)19(4,17)18)9-12-7-6-10(2)8-13(12)15/h6-8,11,14,16H,5,9H2,1-4H3
InChIKeyQTYSXTZBEIIXKM-UHFFFAOYSA-N
MW303.86 g/mol
LogP2.60
Rot. Bonds6

About 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine

1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine (PubChem CID 106866902) has the molecular formula C14H22ClNO2S and a molecular weight of 303.86 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
PubChem CID106866902
Molecular FormulaC14H22ClNO2S
Molecular Weight303.86 g/mol
Exact Mass303.11
IUPAC Name1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1ccc(C)cc1Cl)C(C)S(C)(=O)=O
InChIInChI=1S/C14H22ClNO2S/c1-5-16-14(11(3)19(4,17)18)9-12-7-6-10(2)8-13(12)15/h6-8,11,14,16H,5,9H2,1-4H3
InChIKeyQTYSXTZBEIIXKM-UHFFFAOYSA-N
XLogP2.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylhexan-2-amine
CID 106866972
1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
CID 104519997
N-ethyl-1-(2-methylphenyl)-3-methylsulfonylbutan-2-amine
CID 113422155
1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
CID 115844824
1-(2-chloro-4-methylphenyl)-3-ethoxy-N-ethylhexan-2-amine
CID 106868795
1-(2-chloro-4-methylphenyl)-N-ethyl-3-(4-methylphenyl)propan-2-amine
CID 106867468
1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine
CID 104519964
1-(2,4-dichlorophenyl)-N-ethyl-3-methylpentan-2-amine
CID 55228646
1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol
CID 106868016
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine
CID 105031396
1-(4-bromophenyl)-2-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106867838
2-(2-chloro-4-fluorophenyl)-1-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106857271

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine (CID 106866902) is 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine is CCNC(Cc1ccc(C)cc1Cl)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine?
The InChIKey is QTYSXTZBEIIXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-5-16-14(11(3)19(4,17)18)9-12-7-6-10(2)8-13(12)15/h6-8,11,14,16H,5,9H2,1-4H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine?
1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine has a molecular weight of 303.86 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 106866902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).