1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine

C14H22BrNO2S — CID 115889897

IUPAC1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine
SMILESCCC(NC(C)CS(=O)(=O)CC)c1ccc(Br)cc1
InChIInChI=1S/C14H22BrNO2S/c1-4-14(12-6-8-13(15)9-7-12)16-11(3)10-19(17,18)5-2/h6-9,11,14,16H,4-5,10H2,1-3H3
InChIKeyWPBVFHXXISVSQL-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.31
Rot. Bonds7

About 1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine

1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine (PubChem CID 115889897) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine
PubChem CID115889897
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC Name1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine
SMILESCCC(NC(C)CS(=O)(=O)CC)c1ccc(Br)cc1
InChIInChI=1S/C14H22BrNO2S/c1-4-14(12-6-8-13(15)9-7-12)16-11(3)10-19(17,18)5-2/h6-9,11,14,16H,4-5,10H2,1-3H3
InChIKeyWPBVFHXXISVSQL-UHFFFAOYSA-N
XLogP3.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromophenyl)propyl]-3,3-dimethylbutan-2-amine
CID 113457747
N-[1-(4-bromophenyl)propyl]-3-methylpentan-2-amine
CID 43692297
N-[1-(4-bromophenyl)propyl]formamide
CID 64990442
N-[1-(4-bromophenyl)propan-2-yl]-1-(4-methylphenyl)propan-1-amine
CID 43695964
(2S)-2-[[(1R)-1-(4-bromophenyl)propyl]amino]propanamide
CID 8643345
(2R)-2-(1-ethylsulfonylpropan-2-ylamino)-2-phenylethanol
CID 113350842
1-(4-bromophenyl)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 81350988
1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine
CID 81350927
2-[1-(4-bromophenyl)propylamino]-N-methylpropanamide
CID 60673174
(2R)-2-[[(1R)-1-(4-bromophenyl)propyl]amino]-N-methylpropanamide
CID 8643427
2-N-[1-(4-bromophenyl)propyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476843
N-(1-ethylsulfonylpropan-2-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 115900683

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine?
The IUPAC name of 1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine (CID 115889897) is 1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine is CCC(NC(C)CS(=O)(=O)CC)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine?
The InChIKey is WPBVFHXXISVSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-4-14(12-6-8-13(15)9-7-12)16-11(3)10-19(17,18)5-2/h6-9,11,14,16H,4-5,10H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine?
1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine has a molecular weight of 348.31 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine is sourced from PubChem (CID 115889897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).