3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine

C12H19NO3S — CID 117397136

IUPAC3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine
SMILESCOc1cc(CCCN)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C12H19NO3S/c1-9-7-12(17(3,14)15)10(5-4-6-13)8-11(9)16-2/h7-8H,4-6,13H2,1-3H3
InChIKeyPFVOCLWPUQYBES-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.30
Rot. Bonds5

About 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine

3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine (PubChem CID 117397136) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine
PubChem CID117397136
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine
SMILESCOc1cc(CCCN)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C12H19NO3S/c1-9-7-12(17(3,14)15)10(5-4-6-13)8-11(9)16-2/h7-8H,4-6,13H2,1-3H3
InChIKeyPFVOCLWPUQYBES-UHFFFAOYSA-N
XLogP1.30
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine
CID 117436174
3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine
CID 117355898
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal
CID 117394385
4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine
CID 117463945
5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol
CID 117397109
N-[(5-methoxy-4-methyl-2-methylsulfonylphenyl)methyl]hydroxylamine
CID 117365232
3-(4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117327500
6-(4-methoxy-2,5-dimethylphenyl)hexan-1-amine
CID 96595185
(E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine
CID 117391619
N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 28754094
1-[3-(2,5-dimethoxy-4-methylphenyl)propyl]-2,5-dimethoxy-4-methylbenzene
CID 4096780
3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal
CID 117353709

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine?
The IUPAC name of 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine (CID 117397136) is 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine.
What is the SMILES notation for 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine?
The canonical SMILES for 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine is COc1cc(CCCN)c(S(C)(=O)=O)cc1C.
What is the InChIKey of 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine?
The InChIKey is PFVOCLWPUQYBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9-7-12(17(3,14)15)10(5-4-6-13)8-11(9)16-2/h7-8H,4-6,13H2,1-3H3.
What are the key properties of 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine?
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine has a molecular weight of 257.35 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine is sourced from PubChem (CID 117397136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).