1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine

C14H22BrNO3S — CID 104518650

IUPAC1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)C(C)S(C)(=O)=O
InChIInChI=1S/C14H22BrNO3S/c1-5-8-16-14(10(2)20(4,17)18)11-6-7-13(19-3)12(15)9-11/h6-7,9-10,14,16H,5,8H2,1-4H3
InChIKeyKDALRSKLMCUMBM-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.93
Rot. Bonds7

About 1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine

1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine (PubChem CID 104518650) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
PubChem CID104518650
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)C(C)S(C)(=O)=O
InChIInChI=1S/C14H22BrNO3S/c1-5-8-16-14(10(2)20(4,17)18)11-6-7-13(19-3)12(15)9-11/h6-7,9-10,14,16H,5,8H2,1-4H3
InChIKeyKDALRSKLMCUMBM-UHFFFAOYSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518652
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 103394855
1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518693
1-(5-bromo-2-ethoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518718
N-[(3-bromo-4-methoxyphenyl)-(4-bromophenyl)methyl]propan-1-amine
CID 43493875
N-[1-(3-bromo-4-methoxyphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 105013061
1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518874
1-(5-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 115816951
1-(4-fluoro-3,5-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518934
1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005152
1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 63503843
N-[(3-bromo-4-methoxyphenyl)-(4-chlorophenyl)methyl]propan-1-amine
CID 43493876

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine (CID 104518650) is 1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine is CCCNC(c1ccc(OC)c(Br)c1)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The InChIKey is KDALRSKLMCUMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-5-8-16-14(10(2)20(4,17)18)11-6-7-13(19-3)12(15)9-11/h6-7,9-10,14,16H,5,8H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine has a molecular weight of 364.31 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 104518650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).