1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine

C13H20BrNOS — CID 115718977

IUPAC1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine
SMILESCCC(NCCS(=O)CC)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNOS/c1-3-13(15-8-9-17(16)4-2)11-6-5-7-12(14)10-11/h5-7,10,13,15H,3-4,8-9H2,1-2H3
InChIKeyLCHUPUZWFRDOES-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.26
Rot. Bonds7

About 1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine

1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine (PubChem CID 115718977) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine
PubChem CID115718977
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine
SMILESCCC(NCCS(=O)CC)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNOS/c1-3-13(15-8-9-17(16)4-2)11-6-5-7-12(14)10-11/h5-7,10,13,15H,3-4,8-9H2,1-2H3
InChIKeyLCHUPUZWFRDOES-UHFFFAOYSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[1-(3-bromophenyl)propyl]-2-ethylaniline
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1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine
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(2R)-1-[[(1R)-1-(3-bromophenyl)propyl]amino]propan-2-ol
CID 93288110
1-N-[1-(3-bromophenyl)propyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
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1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine
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CID 115971917

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine?
The IUPAC name of 1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine (CID 115718977) is 1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine is CCC(NCCS(=O)CC)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine?
The InChIKey is LCHUPUZWFRDOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-3-13(15-8-9-17(16)4-2)11-6-5-7-12(14)10-11/h5-7,10,13,15H,3-4,8-9H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine?
1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine has a molecular weight of 318.28 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine is sourced from PubChem (CID 115718977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).