2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine

C13H18BrNO3S — CID 102569606

IUPAC2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine
SMILESCCOCC1(N)C(c2ccc(Br)cc2)C1S(C)(=O)=O
InChIInChI=1S/C13H18BrNO3S/c1-3-18-8-13(15)11(12(13)19(2,16)17)9-4-6-10(14)7-5-9/h4-7,11-12H,3,8,15H2,1-2H3
InChIKeyPYCMUXXXFWUWNF-UHFFFAOYSA-N
MW348.26 g/mol
LogP1.69
Rot. Bonds5

About 2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine

2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine (PubChem CID 102569606) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine
PubChem CID102569606
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine
SMILESCCOCC1(N)C(c2ccc(Br)cc2)C1S(C)(=O)=O
InChIInChI=1S/C13H18BrNO3S/c1-3-18-8-13(15)11(12(13)19(2,16)17)9-4-6-10(14)7-5-9/h4-7,11-12H,3,8,15H2,1-2H3
InChIKeyPYCMUXXXFWUWNF-UHFFFAOYSA-N
XLogP1.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124857733
ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 102569589
(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124857484
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
CID 102570831
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine
CID 124857817
2-(4-bromophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 102569710
(1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine
CID 124858065
[(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol
CID 124748170
ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
CID 102569624
(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859197
(1R,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)cyclopropane-1-carbonitrile
CID 124748116
[(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
CID 124858669

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine?
The IUPAC name of 2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine (CID 102569606) is 2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine.
What is the SMILES notation for 2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine?
The canonical SMILES for 2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine is CCOCC1(N)C(c2ccc(Br)cc2)C1S(C)(=O)=O.
What is the InChIKey of 2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine?
The InChIKey is PYCMUXXXFWUWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-3-18-8-13(15)11(12(13)19(2,16)17)9-4-6-10(14)7-5-9/h4-7,11-12H,3,8,15H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine?
2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine has a molecular weight of 348.26 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine is sourced from PubChem (CID 102569606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).