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

C12H19NO4S — CID 117436174

IUPAC3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine
SMILESCOc1cc(CCCN)c(S(C)(=O)=O)cc1OC
InChIInChI=1S/C12H19NO4S/c1-16-10-7-9(5-4-6-13)12(18(3,14)15)8-11(10)17-2/h7-8H,4-6,13H2,1-3H3
InChIKeyNFWLKZPSHPWQAI-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.00
Rot. Bonds6

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

3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine (PubChem CID 117436174) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine
PubChem CID117436174
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine
SMILESCOc1cc(CCCN)c(S(C)(=O)=O)cc1OC
InChIInChI=1S/C12H19NO4S/c1-16-10-7-9(5-4-6-13)12(18(3,14)15)8-11(10)17-2/h7-8H,4-6,13H2,1-3H3
InChIKeyNFWLKZPSHPWQAI-UHFFFAOYSA-N
XLogP1.00
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117397136
4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine
CID 117463945
3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine
CID 117355898
3-(4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117327500
N-[(4,5-dimethoxy-2-methylsulfonylphenyl)methyl]hydroxylamine
CID 117407160
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
3-(4-ethoxy-2,5-dimethoxyphenyl)propan-1-amine
CID 171474993
1-(2,5-dimethoxy-4-methylsulfonylphenyl)-N-methylmethanamine
CID 116927354
5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol
CID 117397109
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal
CID 117394385
2-amino-1-(4,5-dimethoxy-2-methylsulfonylphenyl)ethanol
CID 117440336
(2,5-dimethoxy-4-methylsulfonylphenyl)methylhydrazine
CID 116932374

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine?
The IUPAC name of 3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine (CID 117436174) is 3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine.
What is the SMILES notation for 3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine?
The canonical SMILES for 3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine is COc1cc(CCCN)c(S(C)(=O)=O)cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine?
The InChIKey is NFWLKZPSHPWQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-16-10-7-9(5-4-6-13)12(18(3,14)15)8-11(10)17-2/h7-8H,4-6,13H2,1-3H3.
What are the key properties of 3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine?
3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine has a molecular weight of 273.35 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine is sourced from PubChem (CID 117436174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).