5-bromo-2-methoxy-3,6-dimethylaniline

C9H12BrNO — CID 84793505

IUPAC5-bromo-2-methoxy-3,6-dimethylaniline
SMILESCOc1c(C)cc(Br)c(C)c1N
InChIInChI=1S/C9H12BrNO/c1-5-4-7(10)6(2)8(11)9(5)12-3/h4H,11H2,1-3H3
InChIKeyMKBDBSPBLAQGKL-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.66
Rot. Bonds1

About 5-bromo-2-methoxy-3,6-dimethylaniline

5-bromo-2-methoxy-3,6-dimethylaniline (PubChem CID 84793505) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 5-bromo-2-methoxy-3,6-dimethylaniline.

Molecular Properties

Compound Name5-bromo-2-methoxy-3,6-dimethylaniline
PubChem CID84793505
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name5-bromo-2-methoxy-3,6-dimethylaniline
SMILESCOc1c(C)cc(Br)c(C)c1N
InChIInChI=1S/C9H12BrNO/c1-5-4-7(10)6(2)8(11)9(5)12-3/h4H,11H2,1-3H3
InChIKeyMKBDBSPBLAQGKL-UHFFFAOYSA-N
XLogP2.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.66
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-3,6-dimethylaniline?
The IUPAC name of 5-bromo-2-methoxy-3,6-dimethylaniline (CID 84793505) is 5-bromo-2-methoxy-3,6-dimethylaniline.
What is the SMILES notation for 5-bromo-2-methoxy-3,6-dimethylaniline?
The canonical SMILES for 5-bromo-2-methoxy-3,6-dimethylaniline is COc1c(C)cc(Br)c(C)c1N.
What is the InChIKey of 5-bromo-2-methoxy-3,6-dimethylaniline?
The InChIKey is MKBDBSPBLAQGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-5-4-7(10)6(2)8(11)9(5)12-3/h4H,11H2,1-3H3.
What are the key properties of 5-bromo-2-methoxy-3,6-dimethylaniline?
5-bromo-2-methoxy-3,6-dimethylaniline has a molecular weight of 230.10 g/mol, XLogP of 2.66, 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-3,6-dimethylaniline is sourced from PubChem (CID 84793505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).