5-bromo-2-methoxy-4-methylaniline

C8H10BrNO — CID 45097473

IUPAC5-bromo-2-methoxy-4-methylaniline
SMILESCOc1cc(C)c(Br)cc1N
InChIInChI=1S/C8H10BrNO/c1-5-3-8(11-2)7(10)4-6(5)9/h3-4H,10H2,1-2H3
InChIKeyCQTXKFAOECJJFM-UHFFFAOYSA-N
MW216.08 g/mol
LogP2.35
Rot. Bonds1

About 5-bromo-2-methoxy-4-methylaniline

5-bromo-2-methoxy-4-methylaniline (PubChem CID 45097473) has the molecular formula C8H10BrNO and a molecular weight of 216.08 g/mol. Its IUPAC name is 5-bromo-2-methoxy-4-methylaniline.

Molecular Properties

Compound Name5-bromo-2-methoxy-4-methylaniline
PubChem CID45097473
Molecular FormulaC8H10BrNO
Molecular Weight216.08 g/mol
Exact Mass214.99
IUPAC Name5-bromo-2-methoxy-4-methylaniline
SMILESCOc1cc(C)c(Br)cc1N
InChIInChI=1S/C8H10BrNO/c1-5-3-8(11-2)7(10)4-6(5)9/h3-4H,10H2,1-2H3
InChIKeyCQTXKFAOECJJFM-UHFFFAOYSA-N
XLogP2.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.08
LogP ≤ 52.35
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 5-bromo-2-methoxy-4-methylaniline?
The IUPAC name of 5-bromo-2-methoxy-4-methylaniline (CID 45097473) is 5-bromo-2-methoxy-4-methylaniline.
What is the SMILES notation for 5-bromo-2-methoxy-4-methylaniline?
The canonical SMILES for 5-bromo-2-methoxy-4-methylaniline is COc1cc(C)c(Br)cc1N.
What is the InChIKey of 5-bromo-2-methoxy-4-methylaniline?
The InChIKey is CQTXKFAOECJJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO/c1-5-3-8(11-2)7(10)4-6(5)9/h3-4H,10H2,1-2H3.
What are the key properties of 5-bromo-2-methoxy-4-methylaniline?
5-bromo-2-methoxy-4-methylaniline has a molecular weight of 216.08 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-4-methylaniline is sourced from PubChem (CID 45097473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).