1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine

C13H20BrNO2S — CID 55093898

IUPAC1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(CCS(C)(=O)=O)c1ccccc1Br
InChIInChI=1S/C13H20BrNO2S/c1-3-9-15-13(8-10-18(2,16)17)11-6-4-5-7-12(11)14/h4-7,13,15H,3,8-10H2,1-2H3
InChIKeySZWOZKVMWPNDGS-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.92
Rot. Bonds7

About 1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine

1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine (PubChem CID 55093898) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
PubChem CID55093898
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(CCS(C)(=O)=O)c1ccccc1Br
InChIInChI=1S/C13H20BrNO2S/c1-3-9-15-13(8-10-18(2,16)17)11-6-4-5-7-12(11)14/h4-7,13,15H,3,8-10H2,1-2H3
InChIKeySZWOZKVMWPNDGS-UHFFFAOYSA-N
XLogP2.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 114982999
1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 115848547
1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820254
1-(2,4-dimethylphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 115848588
1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine
CID 66143702
1-(2-bromophenyl)-N-propyloct-7-en-1-amine
CID 107008962
1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 114887337
N-[1-(2-bromophenyl)-2-(4-bromophenyl)ethyl]propan-1-amine
CID 63415176
1-(2-bromophenyl)-3-ethyl-N-propylheptan-1-amine
CID 63415307
1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene
CID 79454715
N-[1-(2-bromophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63415263
1-(2-bromophenyl)-3-(4-methylpiperidin-1-yl)-N-propylpropan-1-amine
CID 63484292

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The IUPAC name of 1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine (CID 55093898) is 1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine is CCCNC(CCS(C)(=O)=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The InChIKey is SZWOZKVMWPNDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-3-9-15-13(8-10-18(2,16)17)11-6-4-5-7-12(11)14/h4-7,13,15H,3,8-10H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine?
1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine has a molecular weight of 334.28 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 55093898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).