4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline

C12H18BrNO2 — CID 112587064

IUPAC4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
SMILESCC(C)(C)OCCOc1cc(Br)ccc1N
InChIInChI=1S/C12H18BrNO2/c1-12(2,3)16-7-6-15-11-8-9(13)4-5-10(11)14/h4-5,8H,6-7,14H2,1-3H3
InChIKeyWUJREGMWLKFNSL-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.23
Rot. Bonds4

About 4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline

4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline (PubChem CID 112587064) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline.

Molecular Properties

Compound Name4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
PubChem CID112587064
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
SMILESCC(C)(C)OCCOc1cc(Br)ccc1N
InChIInChI=1S/C12H18BrNO2/c1-12(2,3)16-7-6-15-11-8-9(13)4-5-10(11)14/h4-5,8H,6-7,14H2,1-3H3
InChIKeyWUJREGMWLKFNSL-UHFFFAOYSA-N
XLogP3.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 53.23
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

(1R)-1-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 102946902
4-bromo-2-(2-ethoxyethoxy)aniline
CID 65342534
4-bromo-2-(methoxymethoxy)aniline
CID 167459517
4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide
CID 112587096
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide
CID 112590347
methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 112588482
4-amino-N,N-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzamide
CID 115941779
ethyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 115942374
4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103400937
4-amino-N-ethyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzamide
CID 115941798
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 112588014

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline?
The IUPAC name of 4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline (CID 112587064) is 4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline.
What is the SMILES notation for 4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline?
The canonical SMILES for 4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline is CC(C)(C)OCCOc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline?
The InChIKey is WUJREGMWLKFNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-12(2,3)16-7-6-15-11-8-9(13)4-5-10(11)14/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline?
4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline has a molecular weight of 288.19 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline is sourced from PubChem (CID 112587064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).