3-bromo-5-(3-methylbutylsulfonylmethyl)aniline

C12H18BrNO2S — CID 107751717

IUPAC3-bromo-5-(3-methylbutylsulfonylmethyl)aniline
SMILESCC(C)CCS(=O)(=O)Cc1cc(N)cc(Br)c1
InChIInChI=1S/C12H18BrNO2S/c1-9(2)3-4-17(15,16)8-10-5-11(13)7-12(14)6-10/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyMPHITGVKCLAXBI-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.99
Rot. Bonds5

About 3-bromo-5-(3-methylbutylsulfonylmethyl)aniline

3-bromo-5-(3-methylbutylsulfonylmethyl)aniline (PubChem CID 107751717) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 3-bromo-5-(3-methylbutylsulfonylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(3-methylbutylsulfonylmethyl)aniline
PubChem CID107751717
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name3-bromo-5-(3-methylbutylsulfonylmethyl)aniline
SMILESCC(C)CCS(=O)(=O)Cc1cc(N)cc(Br)c1
InChIInChI=1S/C12H18BrNO2S/c1-9(2)3-4-17(15,16)8-10-5-11(13)7-12(14)6-10/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyMPHITGVKCLAXBI-UHFFFAOYSA-N
XLogP2.99
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753873
3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline
CID 107869315
4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline
CID 107751673
3-bromo-5-[(5-methylhexylamino)methyl]aniline
CID 113287591
3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline
CID 103351283
3-bromo-5-(propan-2-ylsulfinylmethyl)aniline
CID 103351412
[2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine
CID 107881607
3-(butylsulfonylmethyl)-5-fluoroaniline
CID 112648326
3-bromo-5-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 103351270
3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline
CID 107751676
2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine
CID 104814000
N-[(3-bromophenyl)methyl]-3-methylbutane-1-sulfonamide
CID 63373516

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-methylbutylsulfonylmethyl)aniline?
The IUPAC name of 3-bromo-5-(3-methylbutylsulfonylmethyl)aniline (CID 107751717) is 3-bromo-5-(3-methylbutylsulfonylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-(3-methylbutylsulfonylmethyl)aniline?
The canonical SMILES for 3-bromo-5-(3-methylbutylsulfonylmethyl)aniline is CC(C)CCS(=O)(=O)Cc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(3-methylbutylsulfonylmethyl)aniline?
The InChIKey is MPHITGVKCLAXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-9(2)3-4-17(15,16)8-10-5-11(13)7-12(14)6-10/h5-7,9H,3-4,8,14H2,1-2H3.
What are the key properties of 3-bromo-5-(3-methylbutylsulfonylmethyl)aniline?
3-bromo-5-(3-methylbutylsulfonylmethyl)aniline has a molecular weight of 320.25 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-methylbutylsulfonylmethyl)aniline is sourced from PubChem (CID 107751717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).