5-bromo-4-butyl-2-methylaniline

C11H16BrN — CID 130538000

IUPAC5-bromo-4-butyl-2-methylaniline
SMILESCCCCc1cc(C)c(N)cc1Br
InChIInChI=1S/C11H16BrN/c1-3-4-5-9-6-8(2)11(13)7-10(9)12/h6-7H,3-5,13H2,1-2H3
InChIKeyBLGQEGWJAADPRS-UHFFFAOYSA-N
MW242.16 g/mol
LogP3.68
Rot. Bonds3

About 5-bromo-4-butyl-2-methylaniline

5-bromo-4-butyl-2-methylaniline (PubChem CID 130538000) has the molecular formula C11H16BrN and a molecular weight of 242.16 g/mol. Its IUPAC name is 5-bromo-4-butyl-2-methylaniline.

Molecular Properties

Compound Name5-bromo-4-butyl-2-methylaniline
PubChem CID130538000
Molecular FormulaC11H16BrN
Molecular Weight242.16 g/mol
Exact Mass241.05
IUPAC Name5-bromo-4-butyl-2-methylaniline
SMILESCCCCc1cc(C)c(N)cc1Br
InChIInChI=1S/C11H16BrN/c1-3-4-5-9-6-8(2)11(13)7-10(9)12/h6-7H,3-5,13H2,1-2H3
InChIKeyBLGQEGWJAADPRS-UHFFFAOYSA-N
XLogP3.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzenamine, 3-bromo-4-methyl-
CID 82187
3-Bromo-o-toluidine
CID 123538
4-Bromo-3,5-dimethylaniline
CID 12383117
2-Bromo-4,6-dimethylaniline
CID 170579
3,5-Dibromo-4-methylaniline
CID 7015779
5-Bromo-o-toluidine
CID 2734805
4'-Bromo-[1,1'-biphenyl]-4-amine
CID 279574
5-Bromo-4-fluoro-2-methylaniline
CID 2782786
2,2'-Diamino-4,4'-dibromobiphenyl
CID 11221538
3-Bromo-2,4,6-trimethylaniline
CID 688300
5-Bromo-2,4-dimethylaniline
CID 292968
3-Bromo-5-fluoro-2-methylaniline
CID 2737641

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-butyl-2-methylaniline?
The IUPAC name of 5-bromo-4-butyl-2-methylaniline (CID 130538000) is 5-bromo-4-butyl-2-methylaniline.
What is the SMILES notation for 5-bromo-4-butyl-2-methylaniline?
The canonical SMILES for 5-bromo-4-butyl-2-methylaniline is CCCCc1cc(C)c(N)cc1Br.
What is the InChIKey of 5-bromo-4-butyl-2-methylaniline?
The InChIKey is BLGQEGWJAADPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN/c1-3-4-5-9-6-8(2)11(13)7-10(9)12/h6-7H,3-5,13H2,1-2H3.
What are the key properties of 5-bromo-4-butyl-2-methylaniline?
5-bromo-4-butyl-2-methylaniline has a molecular weight of 242.16 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-butyl-2-methylaniline is sourced from PubChem (CID 130538000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).