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

C14H22BrNO3S — CID 115848547

IUPAC1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(CCS(C)(=O)=O)c1ccc(Br)cc1OC
InChIInChI=1S/C14H22BrNO3S/c1-4-8-16-13(7-9-20(3,17)18)12-6-5-11(15)10-14(12)19-2/h5-6,10,13,16H,4,7-9H2,1-3H3
InChIKeyCAJXTIWFUATFBQ-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.93
Rot. Bonds8

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

1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine (PubChem CID 115848547) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
PubChem CID115848547
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC Name1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(CCS(C)(=O)=O)c1ccc(Br)cc1OC
InChIInChI=1S/C14H22BrNO3S/c1-4-8-16-13(7-9-20(3,17)18)12-6-5-11(15)10-14(12)19-2/h5-6,10,13,16H,4,7-9H2,1-3H3
InChIKeyCAJXTIWFUATFBQ-UHFFFAOYSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 55093898
N-[1-(4-bromo-2-methoxyphenyl)-2-cyclopropylethyl]propan-1-amine
CID 104986510
N-[1-(4-bromo-2-methoxyphenyl)-2-cyclobutylethyl]propan-1-amine
CID 115863765
1-(2,4-dimethylphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 115848588
N-[1-(4-bromo-2-methoxyphenyl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 105029504
1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 115865316
N-[1-(2,4-dimethoxyphenyl)-2-ethylsulfonylethyl]propan-1-amine
CID 64644798
1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 107539486
1-(4-bromo-2-methoxyphenyl)hexylhydrazine
CID 105294755
N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 115368935
1-(2,4-dibromophenyl)-N-propylheptan-1-amine
CID 107945392
1-(5-bromo-2-methoxyphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43493922

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine (CID 115848547) is 1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine is CCCNC(CCS(C)(=O)=O)c1ccc(Br)cc1OC.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The InChIKey is CAJXTIWFUATFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-4-8-16-13(7-9-20(3,17)18)12-6-5-11(15)10-14(12)19-2/h5-6,10,13,16H,4,7-9H2,1-3H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine?
1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine has a molecular weight of 364.31 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 115848547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).