4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline

C14H21BrN2O — CID 107911011

IUPAC4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
SMILESCN1CCCCC1CCOc1cc(N)ccc1Br
InChIInChI=1S/C14H21BrN2O/c1-17-8-3-2-4-12(17)7-9-18-14-10-11(16)5-6-13(14)15/h5-6,10,12H,2-4,7-9,16H2,1H3
InChIKeyMZFRGSYEGKWZBC-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.28
Rot. Bonds4

About 4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline

4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline (PubChem CID 107911011) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline.

Molecular Properties

Compound Name4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
PubChem CID107911011
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
SMILESCN1CCCCC1CCOc1cc(N)ccc1Br
InChIInChI=1S/C14H21BrN2O/c1-17-8-3-2-4-12(17)7-9-18-14-10-11(16)5-6-13(14)15/h5-6,10,12H,2-4,7-9,16H2,1H3
InChIKeyMZFRGSYEGKWZBC-UHFFFAOYSA-N
XLogP3.28
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
CID 61102885
2-[3-bromo-4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]ethanamine
CID 107913194
2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1-methylpiperidine
CID 107912332
3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
CID 107910959
[2-bromo-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methanamine
CID 114879953
2-chloro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
CID 104835031
3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
CID 107914518
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
1-methyl-2-[2-[4-methyl-2-[[5-methyl-2-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]methyl]phenoxy]ethyl]piperidine
CID 20738685
1-[2-bromo-5-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]-N-methylmethanamine
CID 107911135
5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide
CID 114892254
4-[2-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-6-amine
CID 64588529

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline?
The IUPAC name of 4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline (CID 107911011) is 4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline.
What is the SMILES notation for 4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline?
The canonical SMILES for 4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline is CN1CCCCC1CCOc1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline?
The InChIKey is MZFRGSYEGKWZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-17-8-3-2-4-12(17)7-9-18-14-10-11(16)5-6-13(14)15/h5-6,10,12H,2-4,7-9,16H2,1H3.
What are the key properties of 4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline?
4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline has a molecular weight of 313.24 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline is sourced from PubChem (CID 107911011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).