3-bromo-N-(3-methylsulfonylpropyl)aniline

C10H14BrNO2S — CID 63190564

IUPAC3-bromo-N-(3-methylsulfonylpropyl)aniline
SMILESCS(=O)(=O)CCCNc1cccc(Br)c1
InChIInChI=1S/C10H14BrNO2S/c1-15(13,14)7-3-6-12-10-5-2-4-9(11)8-10/h2,4-5,8,12H,3,6-7H2,1H3
InChIKeyQQTJTYBQQGEZSC-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.30
Rot. Bonds5

About 3-bromo-N-(3-methylsulfonylpropyl)aniline

3-bromo-N-(3-methylsulfonylpropyl)aniline (PubChem CID 63190564) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is 3-bromo-N-(3-methylsulfonylpropyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(3-methylsulfonylpropyl)aniline
PubChem CID63190564
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Name3-bromo-N-(3-methylsulfonylpropyl)aniline
SMILESCS(=O)(=O)CCCNc1cccc(Br)c1
InChIInChI=1S/C10H14BrNO2S/c1-15(13,14)7-3-6-12-10-5-2-4-9(11)8-10/h2,4-5,8,12H,3,6-7H2,1H3
InChIKeyQQTJTYBQQGEZSC-UHFFFAOYSA-N
XLogP2.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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3-bromo-N-octylaniline
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CID 75448728
5-(3-bromoanilino)pentan-1-ol
CID 62227140
3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477
3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 59590019
2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47350573
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
CID 103193082
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904757
2-(3-bromophenyl)-5-methylsulfonylpentan-2-amine
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1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine
CID 63191987

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-methylsulfonylpropyl)aniline?
The IUPAC name of 3-bromo-N-(3-methylsulfonylpropyl)aniline (CID 63190564) is 3-bromo-N-(3-methylsulfonylpropyl)aniline.
What is the SMILES notation for 3-bromo-N-(3-methylsulfonylpropyl)aniline?
The canonical SMILES for 3-bromo-N-(3-methylsulfonylpropyl)aniline is CS(=O)(=O)CCCNc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(3-methylsulfonylpropyl)aniline?
The InChIKey is QQTJTYBQQGEZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-15(13,14)7-3-6-12-10-5-2-4-9(11)8-10/h2,4-5,8,12H,3,6-7H2,1H3.
What are the key properties of 3-bromo-N-(3-methylsulfonylpropyl)aniline?
3-bromo-N-(3-methylsulfonylpropyl)aniline has a molecular weight of 292.20 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-methylsulfonylpropyl)aniline is sourced from PubChem (CID 63190564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).