3-bromo-5-propan-2-yloxyaniline

C9H12BrNO — CID 18388260

IUPAC3-bromo-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(N)cc(Br)c1
InChIInChI=1S/C9H12BrNO/c1-6(2)12-9-4-7(10)3-8(11)5-9/h3-6H,11H2,1-2H3
InChIKeyHZLBTCHGFXWVAZ-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.82
Rot. Bonds2

About 3-bromo-5-propan-2-yloxyaniline

3-bromo-5-propan-2-yloxyaniline (PubChem CID 18388260) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 3-bromo-5-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-bromo-5-propan-2-yloxyaniline
PubChem CID18388260
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name3-bromo-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(N)cc(Br)c1
InChIInChI=1S/C9H12BrNO/c1-6(2)12-9-4-7(10)3-8(11)5-9/h3-6H,11H2,1-2H3
InChIKeyHZLBTCHGFXWVAZ-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-propan-2-yloxyaniline?
The IUPAC name of 3-bromo-5-propan-2-yloxyaniline (CID 18388260) is 3-bromo-5-propan-2-yloxyaniline.
What is the SMILES notation for 3-bromo-5-propan-2-yloxyaniline?
The canonical SMILES for 3-bromo-5-propan-2-yloxyaniline is CC(C)Oc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-propan-2-yloxyaniline?
The InChIKey is HZLBTCHGFXWVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-6(2)12-9-4-7(10)3-8(11)5-9/h3-6H,11H2,1-2H3.
What are the key properties of 3-bromo-5-propan-2-yloxyaniline?
3-bromo-5-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 3-bromo-5-propan-2-yloxyaniline is sourced from PubChem (CID 18388260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).