(E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine

C12H17NO3S — CID 117391619

IUPAC(E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C12H17NO3S/c1-9-7-12(17(3,14)15)10(5-4-6-13)8-11(9)16-2/h4-5,7-8H,6,13H2,1-3H3/b5-4+
InChIKeyOYQLIOZHYHJEOW-SNAWJCMRSA-N
MW255.34 g/mol
LogP1.38
Rot. Bonds4

About (E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine

(E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine (PubChem CID 117391619) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is (E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine
PubChem CID117391619
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name(E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C12H17NO3S/c1-9-7-12(17(3,14)15)10(5-4-6-13)8-11(9)16-2/h4-5,7-8H,6,13H2,1-3H3/b5-4+
InChIKeyOYQLIOZHYHJEOW-SNAWJCMRSA-N
XLogP1.38
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(2-fluoro-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117285336
(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117393264
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117397136
(E)-3-(5-bromo-2-methylsulfonylphenyl)prop-2-en-1-amine
CID 117468723
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal
CID 117394385
3-(2-methylsulfonylphenyl)prop-2-en-1-amine
CID 131406462
(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117327748
(E)-3-(2,4-dimethoxy-3,6-dimethylphenyl)prop-2-en-1-amine
CID 117316453
(E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117359378
4-[(E)-3-aminoprop-1-enyl]-2-methoxy-6-methylphenol
CID 117283631
(E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine
CID 82077157
N-[(5-methoxy-4-methyl-2-methylsulfonylphenyl)methyl]hydroxylamine
CID 117365232

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine (CID 117391619) is (E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine is COc1cc(/C=C/CN)c(S(C)(=O)=O)cc1C.
What is the InChIKey of (E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine?
The InChIKey is OYQLIOZHYHJEOW-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9-7-12(17(3,14)15)10(5-4-6-13)8-11(9)16-2/h4-5,7-8H,6,13H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine?
(E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine has a molecular weight of 255.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117391619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).