3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine

C12H19NO2S — CID 117355898

IUPAC3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine
SMILESCc1cc(CCCN)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C12H19NO2S/c1-9-7-11(5-4-6-13)12(8-10(9)2)16(3,14)15/h7-8H,4-6,13H2,1-3H3
InChIKeyBUWKWIHYMXEHME-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.60
Rot. Bonds4

About 3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine

3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine (PubChem CID 117355898) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine
PubChem CID117355898
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine
SMILESCc1cc(CCCN)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C12H19NO2S/c1-9-7-11(5-4-6-13)12(8-10(9)2)16(3,14)15/h7-8H,4-6,13H2,1-3H3
InChIKeyBUWKWIHYMXEHME-UHFFFAOYSA-N
XLogP1.60
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117397136
5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol
CID 117397109
3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine
CID 117436174
3-(4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117327500
3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal
CID 117353709
3-(4-methyl-3-methylsulfonylphenyl)propan-1-amine
CID 117327499
2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid
CID 117357836
4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine
CID 117491428
4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine
CID 117463945
3-(2,3-difluoro-5-methylsulfonylphenyl)propan-1-amine
CID 117375869
4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine
CID 117355936
3-(2-fluoro-3-methylsulfonylphenyl)propan-1-amine
CID 117334339

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine?
The IUPAC name of 3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine (CID 117355898) is 3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine.
What is the SMILES notation for 3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine?
The canonical SMILES for 3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine is Cc1cc(CCCN)c(S(C)(=O)=O)cc1C.
What is the InChIKey of 3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine?
The InChIKey is BUWKWIHYMXEHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9-7-11(5-4-6-13)12(8-10(9)2)16(3,14)15/h7-8H,4-6,13H2,1-3H3.
What are the key properties of 3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine?
3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine is sourced from PubChem (CID 117355898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).