N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline

C16H18BrNO2 — CID 60934782

IUPACN-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCc2ccc(Br)cc2)c1
InChIInChI=1S/C16H18BrNO2/c1-19-9-10-20-16-4-2-3-15(11-16)18-12-13-5-7-14(17)8-6-13/h2-8,11,18H,9-10,12H2,1H3
InChIKeyDHZITTANLKUPQT-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.09
Rot. Bonds7

About N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline

N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline (PubChem CID 60934782) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline
PubChem CID60934782
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC NameN-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCc2ccc(Br)cc2)c1
InChIInChI=1S/C16H18BrNO2/c1-19-9-10-20-16-4-2-3-15(11-16)18-12-13-5-7-14(17)8-6-13/h2-8,11,18H,9-10,12H2,1H3
InChIKeyDHZITTANLKUPQT-UHFFFAOYSA-N
XLogP4.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60936529
N-[(3,4-dimethylphenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60935517
N-benzyl-3-[2-(4-bromophenyl)ethoxy]aniline;hydrochloride
CID 141349974
N-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 63646703
2-[3-[(4-bromophenyl)methylamino]phenoxy]-N-methylacetamide
CID 43693359
3-(2-ethoxyethoxy)-N-[[4-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802106
N-(furan-3-ylmethyl)-3-(2-methoxyethoxy)aniline
CID 63204186
3-(2-ethoxyethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54802163
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
5-bromo-N-[[3-(2-methoxyethoxy)phenyl]methyl]pyridin-3-amine
CID 133318444
3-(2-ethoxyethoxy)-N-[(4-phenylphenyl)methyl]aniline
CID 54801768
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 102834449

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline (CID 60934782) is N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline is COCCOc1cccc(NCc2ccc(Br)cc2)c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline?
The InChIKey is DHZITTANLKUPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-19-9-10-20-16-4-2-3-15(11-16)18-12-13-5-7-14(17)8-6-13/h2-8,11,18H,9-10,12H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline?
N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline has a molecular weight of 336.23 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline is sourced from PubChem (CID 60934782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).