4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline

C12H18BrNO2S — CID 65094187

IUPAC4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline
SMILESCCS(=O)(=O)CCCNc1ccc(Br)cc1C
InChIInChI=1S/C12H18BrNO2S/c1-3-17(15,16)8-4-7-14-12-6-5-11(13)9-10(12)2/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyVWNPPFQZFURBKC-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.99
Rot. Bonds6

About 4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline

4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline (PubChem CID 65094187) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline.

Molecular Properties

Compound Name4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline
PubChem CID65094187
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline
SMILESCCS(=O)(=O)CCCNc1ccc(Br)cc1C
InChIInChI=1S/C12H18BrNO2S/c1-3-17(15,16)8-4-7-14-12-6-5-11(13)9-10(12)2/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyVWNPPFQZFURBKC-UHFFFAOYSA-N
XLogP2.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.99
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

4-bromo-N-heptyl-2-methylaniline
CID 43129195
4-bromo-N-(3-fluoropropyl)-2-methylaniline
CID 81105381
4-bromo-N-ethyl-2-methylaniline
CID 23053407
4-methoxy-2-methyl-N-(3-methylsulfonylpropyl)aniline
CID 55160613
2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline
CID 113356624
2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline
CID 115969674
3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid
CID 87813474
4-(4-bromo-2-methylanilino)-N'-hydroxybutanimidamide
CID 77026809
4-bromo-2-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64554167
3-amino-N-(4-bromo-2-methylphenyl)propane-1-sulfonamide
CID 60910330
4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline
CID 81093406
4-bromo-N-butyl-2-ethylaniline
CID 81291753

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline?
The IUPAC name of 4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline (CID 65094187) is 4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline.
What is the SMILES notation for 4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline?
The canonical SMILES for 4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline is CCS(=O)(=O)CCCNc1ccc(Br)cc1C.
What is the InChIKey of 4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline?
The InChIKey is VWNPPFQZFURBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-3-17(15,16)8-4-7-14-12-6-5-11(13)9-10(12)2/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of 4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline?
4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline has a molecular weight of 320.25 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline is sourced from PubChem (CID 65094187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).