3-bromo-2-(propylsulfonylmethyl)aniline

C10H14BrNO2S — CID 43444822

IUPAC3-bromo-2-(propylsulfonylmethyl)aniline
SMILESCCCS(=O)(=O)Cc1c(N)cccc1Br
InChIInChI=1S/C10H14BrNO2S/c1-2-6-15(13,14)7-8-9(11)4-3-5-10(8)12/h3-5H,2,6-7,12H2,1H3
InChIKeyTYHFAAGSUMDKJJ-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.36
Rot. Bonds4

About 3-bromo-2-(propylsulfonylmethyl)aniline

3-bromo-2-(propylsulfonylmethyl)aniline (PubChem CID 43444822) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is 3-bromo-2-(propylsulfonylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(propylsulfonylmethyl)aniline
PubChem CID43444822
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Name3-bromo-2-(propylsulfonylmethyl)aniline
SMILESCCCS(=O)(=O)Cc1c(N)cccc1Br
InChIInChI=1S/C10H14BrNO2S/c1-2-6-15(13,14)7-8-9(11)4-3-5-10(8)12/h3-5H,2,6-7,12H2,1H3
InChIKeyTYHFAAGSUMDKJJ-UHFFFAOYSA-N
XLogP2.36
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline
CID 43446209
3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline
CID 114790690
3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline
CID 43444090
2-bromo-3-(2-propylsulfonylethoxy)aniline
CID 106721733
3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 55101800
2-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 43587163
2,6-dibromo-N-(2-propylsulfonylethyl)aniline
CID 107599018
3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline
CID 55242259
3-bromo-2-(methoxymethyl)aniline
CID 43349731
2-[[bis(2-methoxyethyl)amino]methyl]-3-bromoaniline
CID 43587794
(2-bromo-6-methylphenyl)methanesulfonamide
CID 130648675
3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
CID 43349648

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(propylsulfonylmethyl)aniline?
The IUPAC name of 3-bromo-2-(propylsulfonylmethyl)aniline (CID 43444822) is 3-bromo-2-(propylsulfonylmethyl)aniline.
What is the SMILES notation for 3-bromo-2-(propylsulfonylmethyl)aniline?
The canonical SMILES for 3-bromo-2-(propylsulfonylmethyl)aniline is CCCS(=O)(=O)Cc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-(propylsulfonylmethyl)aniline?
The InChIKey is TYHFAAGSUMDKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-2-6-15(13,14)7-8-9(11)4-3-5-10(8)12/h3-5H,2,6-7,12H2,1H3.
What are the key properties of 3-bromo-2-(propylsulfonylmethyl)aniline?
3-bromo-2-(propylsulfonylmethyl)aniline has a molecular weight of 292.20 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(propylsulfonylmethyl)aniline is sourced from PubChem (CID 43444822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).