4-bromo-2-propan-2-yloxyaniline

C9H12BrNO — CID 50998232

IUPAC4-bromo-2-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(Br)ccc1N
InChIInChI=1S/C9H12BrNO/c1-6(2)12-9-5-7(10)3-4-8(9)11/h3-6H,11H2,1-2H3
InChIKeyLHQVHOZQUWBMDO-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.82
Rot. Bonds2

About 4-bromo-2-propan-2-yloxyaniline

4-bromo-2-propan-2-yloxyaniline (PubChem CID 50998232) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 4-bromo-2-propan-2-yloxyaniline.

Molecular Properties

Compound Name4-bromo-2-propan-2-yloxyaniline
PubChem CID50998232
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name4-bromo-2-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(Br)ccc1N
InChIInChI=1S/C9H12BrNO/c1-6(2)12-9-5-7(10)3-4-8(9)11/h3-6H,11H2,1-2H3
InChIKeyLHQVHOZQUWBMDO-UHFFFAOYSA-N
XLogP2.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-propan-2-yloxyaniline 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-2-(1,1,1-trifluoropropan-2-yloxy)aniline
CID 66274535
4-bromo-2-(1-methoxypropan-2-yloxy)aniline
CID 65342707
4-N-(4-bromo-2-methylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002014
4-(3-bromophenyl)sulfanyl-2-propan-2-yloxyaniline
CID 83002780
4-bromo-2-methoxy-1-propan-2-yloxybenzene
CID 11149245
4-amino-3-propan-2-yloxyphenol
CID 69025591
4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine
CID 83004684
4-ethyl-2-propan-2-yloxyaniline
CID 91557957
(1S)-1-(5-bromo-2-propan-2-yloxyphenyl)ethanamine
CID 78936916
4-bromo-2-propan-2-yl-1-propan-2-yloxybenzene
CID 22039362
4-bromo-2-(4-propan-2-ylphenoxy)aniline
CID 65342696
4-(3-methylbutan-2-yloxy)-2-propan-2-yloxyaniline
CID 83002701

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-propan-2-yloxyaniline?
The IUPAC name of 4-bromo-2-propan-2-yloxyaniline (CID 50998232) is 4-bromo-2-propan-2-yloxyaniline.
What is the SMILES notation for 4-bromo-2-propan-2-yloxyaniline?
The canonical SMILES for 4-bromo-2-propan-2-yloxyaniline is CC(C)Oc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-propan-2-yloxyaniline?
The InChIKey is LHQVHOZQUWBMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-6(2)12-9-5-7(10)3-4-8(9)11/h3-6H,11H2,1-2H3.
What are the key properties of 4-bromo-2-propan-2-yloxyaniline?
4-bromo-2-propan-2-yloxyaniline has a molecular weight of 230.10 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-propan-2-yloxyaniline is sourced from PubChem (CID 50998232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).