5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline

C12H18BrNO2 — CID 79843008

IUPAC5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline
SMILESCc1cc(Br)cc(N)c1OCCOC(C)C
InChIInChI=1S/C12H18BrNO2/c1-8(2)15-4-5-16-12-9(3)6-10(13)7-11(12)14/h6-8H,4-5,14H2,1-3H3
InChIKeyHJJYPPDNEVOOKT-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.14
Rot. Bonds5

About 5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline

5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline (PubChem CID 79843008) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline
PubChem CID79843008
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline
SMILESCc1cc(Br)cc(N)c1OCCOC(C)C
InChIInChI=1S/C12H18BrNO2/c1-8(2)15-4-5-16-12-9(3)6-10(13)7-11(12)14/h6-8H,4-5,14H2,1-3H3
InChIKeyHJJYPPDNEVOOKT-UHFFFAOYSA-N
XLogP3.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 53.14
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

1-[5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660
5-bromo-3-methyl-2-(2-propoxyethoxy)aniline
CID 54853076
5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721721
5-bromo-2-(3-ethoxypropoxy)-3-methylaniline
CID 79844337
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
5-bromo-2-(methoxymethoxy)-3-methylaniline
CID 79844363
5-bromo-3-methyl-2-(3-phenoxypropoxy)aniline
CID 79842117
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline
CID 107898644
4-methyl-6-(2-propan-2-yloxyethoxy)pyridin-3-amine
CID 79176546
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline
CID 107899511

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline?
The IUPAC name of 5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline (CID 79843008) is 5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline.
What is the SMILES notation for 5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline?
The canonical SMILES for 5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline is Cc1cc(Br)cc(N)c1OCCOC(C)C.
What is the InChIKey of 5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline?
The InChIKey is HJJYPPDNEVOOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-8(2)15-4-5-16-12-9(3)6-10(13)7-11(12)14/h6-8H,4-5,14H2,1-3H3.
What are the key properties of 5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline?
5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline has a molecular weight of 288.19 g/mol, XLogP of 3.14, 5 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-propan-2-yloxyethoxy)aniline is sourced from PubChem (CID 79843008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).