5-bromo-3-methyl-2-(2-propoxyethoxy)aniline

C12H18BrNO2 — CID 54853076

IUPAC5-bromo-3-methyl-2-(2-propoxyethoxy)aniline
SMILESCCCOCCOc1c(C)cc(Br)cc1N
InChIInChI=1S/C12H18BrNO2/c1-3-4-15-5-6-16-12-9(2)7-10(13)8-11(12)14/h7-8H,3-6,14H2,1-2H3
InChIKeyWBGMPGXLMKFLNT-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.15
Rot. Bonds6

About 5-bromo-3-methyl-2-(2-propoxyethoxy)aniline

5-bromo-3-methyl-2-(2-propoxyethoxy)aniline (PubChem CID 54853076) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(2-propoxyethoxy)aniline.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(2-propoxyethoxy)aniline
PubChem CID54853076
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name5-bromo-3-methyl-2-(2-propoxyethoxy)aniline
SMILESCCCOCCOc1c(C)cc(Br)cc1N
InChIInChI=1S/C12H18BrNO2/c1-3-4-15-5-6-16-12-9(2)7-10(13)8-11(12)14/h7-8H,3-6,14H2,1-2H3
InChIKeyWBGMPGXLMKFLNT-UHFFFAOYSA-N
XLogP3.15
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-bromo-3-methyl-2-(2-propoxyethoxy)aniline with MolForge

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

Launch Full Analysis

Related Compounds

5-bromo-2-(3-ethoxypropoxy)-3-methylaniline
CID 79844337
1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone
CID 106449370
5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline
CID 79843008
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
3-bromo-5-fluoro-2-(2-propoxyethoxy)aniline
CID 106449299
N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450662
5-bromo-2-(methoxymethoxy)-3-methylaniline
CID 79844363
3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline
CID 54853170
5-bromo-3-methyl-2-(3-phenoxypropoxy)aniline
CID 79842117
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine
CID 112621647

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(2-propoxyethoxy)aniline?
The IUPAC name of 5-bromo-3-methyl-2-(2-propoxyethoxy)aniline (CID 54853076) is 5-bromo-3-methyl-2-(2-propoxyethoxy)aniline.
What is the SMILES notation for 5-bromo-3-methyl-2-(2-propoxyethoxy)aniline?
The canonical SMILES for 5-bromo-3-methyl-2-(2-propoxyethoxy)aniline is CCCOCCOc1c(C)cc(Br)cc1N.
What is the InChIKey of 5-bromo-3-methyl-2-(2-propoxyethoxy)aniline?
The InChIKey is WBGMPGXLMKFLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-3-4-15-5-6-16-12-9(2)7-10(13)8-11(12)14/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 5-bromo-3-methyl-2-(2-propoxyethoxy)aniline?
5-bromo-3-methyl-2-(2-propoxyethoxy)aniline has a molecular weight of 288.19 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-(2-propoxyethoxy)aniline is sourced from PubChem (CID 54853076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).