2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine

C13H20BrNO2S — CID 79443653

IUPAC2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNCC(CCS(C)(=O)=O)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2S/c1-3-15-10-12(7-8-18(2,16)17)11-5-4-6-13(14)9-11/h4-6,9,12,15H,3,7-8,10H2,1-2H3
InChIKeyKJRFJIZQYIDUOX-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.58
Rot. Bonds7

About 2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine

2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine (PubChem CID 79443653) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
PubChem CID79443653
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNCC(CCS(C)(=O)=O)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2S/c1-3-15-10-12(7-8-18(2,16)17)11-5-4-6-13(14)9-11/h4-6,9,12,15H,3,7-8,10H2,1-2H3
InChIKeyKJRFJIZQYIDUOX-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol
CID 79442931
2-(3-bromophenyl)-N-ethyl-5,5-dimethylhexan-1-amine
CID 79442599
2-(3-bromophenyl)-N-ethyl-5-methoxypentan-1-amine
CID 79442906
2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617873
2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine
CID 106730210
4-(3-bromophenyl)-N-ethyl-2-phenylbutan-1-amine
CID 81024527
2-(3-bromophenyl)-3-(3-chlorophenyl)-N-ethylpropan-1-amine
CID 79443421
2-(3-fluorophenyl)-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine
CID 79441196
2-[(3-bromophenyl)methyl]-N-ethyl-5-methylsulfonylpentan-1-amine
CID 63196166
1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene
CID 79433004
2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol
CID 79442851
1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol
CID 54935167

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine (CID 79443653) is 2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine is CCNCC(CCS(C)(=O)=O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is KJRFJIZQYIDUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-3-15-10-12(7-8-18(2,16)17)11-5-4-6-13(14)9-11/h4-6,9,12,15H,3,7-8,10H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 334.28 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 79443653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).