3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline

C16H18BrNO2 — CID 60790726

IUPAC3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline
SMILESCOCCc1ccc(OCc2ccc(N)cc2Br)cc1
InChIInChI=1S/C16H18BrNO2/c1-19-9-8-12-2-6-15(7-3-12)20-11-13-4-5-14(18)10-16(13)17/h2-7,10H,8-9,11,18H2,1H3
InChIKeyLJRRSDGNIMIYNL-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.80
Rot. Bonds6

About 3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline

3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline (PubChem CID 60790726) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline
PubChem CID60790726
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline
SMILESCOCCc1ccc(OCc2ccc(N)cc2Br)cc1
InChIInChI=1S/C16H18BrNO2/c1-19-9-8-12-2-6-15(7-3-12)20-11-13-4-5-14(18)10-16(13)17/h2-7,10H,8-9,11,18H2,1H3
InChIKeyLJRRSDGNIMIYNL-UHFFFAOYSA-N
XLogP3.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.80
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

1-bromo-4-methoxy-2-[[4-(2-methoxyethyl)phenoxy]methyl]benzene
CID 65326137
3-bromo-4-[(4-chlorophenoxy)methyl]aniline
CID 54918278
3-fluoro-5-[[4-(2-methoxyethyl)phenoxy]methyl]aniline
CID 115980186
4-[(4-butylphenoxy)methyl]-3-fluoroaniline
CID 115492298
4-[(4-bromophenoxy)methyl]-3-methoxyaniline
CID 114112246
5-[[4-(2-methoxyethyl)phenoxy]methyl]pyridin-2-amine
CID 62194855
3-bromo-5-[[4-(2-methoxyethyl)phenoxy]methyl]pyridine
CID 115582278
2,4-dichloro-5-[[4-(2-methoxyethyl)phenoxy]methyl]pyridine
CID 116519425
4-chloro-3-[(4-propylphenoxy)methyl]aniline
CID 55191486
2-[[4-(2-methoxyethyl)phenoxy]methyl]-6-methylpyrimidin-4-amine
CID 80654778
[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine
CID 102773013
3-[(4-bromophenoxy)methyl]-4-methoxyaniline
CID 43134652

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline?
The IUPAC name of 3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline (CID 60790726) is 3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline.
What is the SMILES notation for 3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline?
The canonical SMILES for 3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline is COCCc1ccc(OCc2ccc(N)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline?
The InChIKey is LJRRSDGNIMIYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-19-9-8-12-2-6-15(7-3-12)20-11-13-4-5-14(18)10-16(13)17/h2-7,10H,8-9,11,18H2,1H3.
What are the key properties of 3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline?
3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline has a molecular weight of 336.23 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline is sourced from PubChem (CID 60790726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).