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

C15H16BrNO2 — CID 54853009

IUPAC3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline
SMILESCc1cc(N)c(OCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-11-9-13(16)15(14(17)10-11)19-8-7-18-12-5-3-2-4-6-12/h2-6,9-10H,7-8,17H2,1H3
InChIKeyVVBSWDYOOXPSNH-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.80
Rot. Bonds5

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

3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline (PubChem CID 54853009) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline
PubChem CID54853009
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline
SMILESCc1cc(N)c(OCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-11-9-13(16)15(14(17)10-11)19-8-7-18-12-5-3-2-4-6-12/h2-6,9-10H,7-8,17H2,1H3
InChIKeyVVBSWDYOOXPSNH-UHFFFAOYSA-N
XLogP3.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.80
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'}

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Related Compounds

3,5-dimethyl-2-(2-phenoxyethoxy)aniline
CID 54853263
3-bromo-5-methyl-2-(3-phenylpropoxy)aniline
CID 54853008
5-bromo-3-methyl-2-(3-phenoxypropoxy)aniline
CID 79842117
N-(2-amino-6-bromo-4-methylphenyl)-3-phenoxypropanamide
CID 116813639
3-bromo-5-methyl-2-(2-phenoxyethoxy)pyridine
CID 105368231
1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2283505
1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone
CID 116541361
3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline
CID 54853561
1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
CID 83133442
3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid
CID 22681269
5-methyl-2-(3-phenoxypropoxy)aniline
CID 62056343
2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
CID 55027204

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline?
The IUPAC name of 3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline (CID 54853009) is 3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline.
What is the SMILES notation for 3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline?
The canonical SMILES for 3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline is Cc1cc(N)c(OCCOc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline?
The InChIKey is VVBSWDYOOXPSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-11-9-13(16)15(14(17)10-11)19-8-7-18-12-5-3-2-4-6-12/h2-6,9-10H,7-8,17H2,1H3.
What are the key properties of 3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline?
3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline has a molecular weight of 322.20 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline is sourced from PubChem (CID 54853009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).