3-bromo-N-propan-2-ylaniline

C9H12BrN — CID 23291934

IUPAC3-bromo-N-propan-2-ylaniline
SMILESCC(C)Nc1cccc(Br)c1
InChIInChI=1S/C9H12BrN/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7,11H,1-2H3
InChIKeyGOYKMCQGGDXHGB-UHFFFAOYSA-N
MW214.11 g/mol
LogP3.27
Rot. Bonds2

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

3-bromo-N-propan-2-ylaniline (PubChem CID 23291934) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 3-bromo-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-bromo-N-propan-2-ylaniline
PubChem CID23291934
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name3-bromo-N-propan-2-ylaniline
SMILESCC(C)Nc1cccc(Br)c1
InChIInChI=1S/C9H12BrN/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7,11H,1-2H3
InChIKeyGOYKMCQGGDXHGB-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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3-bromo-N-(1-pyridin-2-ylethyl)aniline
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N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
CID 43100615
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-propan-2-ylaniline?
The IUPAC name of 3-bromo-N-propan-2-ylaniline (CID 23291934) is 3-bromo-N-propan-2-ylaniline.
What is the SMILES notation for 3-bromo-N-propan-2-ylaniline?
The canonical SMILES for 3-bromo-N-propan-2-ylaniline is CC(C)Nc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-propan-2-ylaniline?
The InChIKey is GOYKMCQGGDXHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7,11H,1-2H3.
What are the key properties of 3-bromo-N-propan-2-ylaniline?
3-bromo-N-propan-2-ylaniline has a molecular weight of 214.11 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-propan-2-ylaniline is sourced from PubChem (CID 23291934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).