4-bromo-3-(2-methylbutoxy)aniline

C11H16BrNO — CID 103008806

IUPAC4-bromo-3-(2-methylbutoxy)aniline
SMILESCCC(C)COc1cc(N)ccc1Br
InChIInChI=1S/C11H16BrNO/c1-3-8(2)7-14-11-6-9(13)4-5-10(11)12/h4-6,8H,3,7,13H2,1-2H3
InChIKeyVKCVEASPLRWURY-UHFFFAOYSA-N
MW258.16 g/mol
LogP3.46
Rot. Bonds4

About 4-bromo-3-(2-methylbutoxy)aniline

4-bromo-3-(2-methylbutoxy)aniline (PubChem CID 103008806) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 4-bromo-3-(2-methylbutoxy)aniline.

Molecular Properties

Compound Name4-bromo-3-(2-methylbutoxy)aniline
PubChem CID103008806
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name4-bromo-3-(2-methylbutoxy)aniline
SMILESCCC(C)COc1cc(N)ccc1Br
InChIInChI=1S/C11H16BrNO/c1-3-8(2)7-14-11-6-9(13)4-5-10(11)12/h4-6,8H,3,7,13H2,1-2H3
InChIKeyVKCVEASPLRWURY-UHFFFAOYSA-N
XLogP3.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-3-(2-methylbutoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-ethoxyaniline
CID 7015503
3-(5-amino-2-bromophenoxy)propane-1,2-diol
CID 103008699
2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine
CID 70541504
4-bromo-3-(ethoxymethoxy)aniline
CID 103009022
4-bromo-3-heptoxyaniline
CID 103008551
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654
4-bromo-1-methyl-2-(2-methylbutoxy)benzene
CID 107283947
3-bromo-5-(2-methylbutoxy)aniline
CID 103588278
4-bromo-3-(2-butoxyethoxy)aniline
CID 103009126
4-bromo-3-(2,2,2-trifluoroethoxy)aniline
CID 99770357
4-bromo-3-methoxyaniline;iron
CID 158491783
5-methoxy-2-(2-methylbutoxy)aniline
CID 62103254

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-methylbutoxy)aniline?
The IUPAC name of 4-bromo-3-(2-methylbutoxy)aniline (CID 103008806) is 4-bromo-3-(2-methylbutoxy)aniline.
What is the SMILES notation for 4-bromo-3-(2-methylbutoxy)aniline?
The canonical SMILES for 4-bromo-3-(2-methylbutoxy)aniline is CCC(C)COc1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-(2-methylbutoxy)aniline?
The InChIKey is VKCVEASPLRWURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-3-8(2)7-14-11-6-9(13)4-5-10(11)12/h4-6,8H,3,7,13H2,1-2H3.
What are the key properties of 4-bromo-3-(2-methylbutoxy)aniline?
4-bromo-3-(2-methylbutoxy)aniline has a molecular weight of 258.16 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-methylbutoxy)aniline is sourced from PubChem (CID 103008806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).