3-bromo-4-methyl-N-propan-2-ylaniline

C10H14BrN — CID 23291925

IUPAC3-bromo-4-methyl-N-propan-2-ylaniline
SMILESCc1ccc(NC(C)C)cc1Br
InChIInChI=1S/C10H14BrN/c1-7(2)12-9-5-4-8(3)10(11)6-9/h4-7,12H,1-3H3
InChIKeyOAIZUIJUSWRJEM-UHFFFAOYSA-N
MW228.13 g/mol
LogP3.58
Rot. Bonds2

About 3-bromo-4-methyl-N-propan-2-ylaniline

3-bromo-4-methyl-N-propan-2-ylaniline (PubChem CID 23291925) has the molecular formula C10H14BrN and a molecular weight of 228.13 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-propan-2-ylaniline
PubChem CID23291925
Molecular FormulaC10H14BrN
Molecular Weight228.13 g/mol
Exact Mass227.03
IUPAC Name3-bromo-4-methyl-N-propan-2-ylaniline
SMILESCc1ccc(NC(C)C)cc1Br
InChIInChI=1S/C10H14BrN/c1-7(2)12-9-5-4-8(3)10(11)6-9/h4-7,12H,1-3H3
InChIKeyOAIZUIJUSWRJEM-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-bromo-4-methyl-N-propan-2-ylaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-propan-2-ylaniline?
The IUPAC name of 3-bromo-4-methyl-N-propan-2-ylaniline (CID 23291925) is 3-bromo-4-methyl-N-propan-2-ylaniline.
What is the SMILES notation for 3-bromo-4-methyl-N-propan-2-ylaniline?
The canonical SMILES for 3-bromo-4-methyl-N-propan-2-ylaniline is Cc1ccc(NC(C)C)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-propan-2-ylaniline?
The InChIKey is OAIZUIJUSWRJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN/c1-7(2)12-9-5-4-8(3)10(11)6-9/h4-7,12H,1-3H3.
What are the key properties of 3-bromo-4-methyl-N-propan-2-ylaniline?
3-bromo-4-methyl-N-propan-2-ylaniline has a molecular weight of 228.13 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-propan-2-ylaniline is sourced from PubChem (CID 23291925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).