N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline

C16H18BrNO3 — CID 60680640

IUPACN-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline
SMILESCOc1ccc(NCCOc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C16H18BrNO3/c1-19-14-7-8-15(16(11-14)20-2)18-9-10-21-13-5-3-12(17)4-6-13/h3-8,11,18H,9-10H2,1-2H3
InChIKeyIZBGAVAKUSPLDI-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.96
Rot. Bonds7

About N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline

N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline (PubChem CID 60680640) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline
PubChem CID60680640
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline
SMILESCOc1ccc(NCCOc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C16H18BrNO3/c1-19-14-7-8-15(16(11-14)20-2)18-9-10-21-13-5-3-12(17)4-6-13/h3-8,11,18H,9-10H2,1-2H3
InChIKeyIZBGAVAKUSPLDI-UHFFFAOYSA-N
XLogP3.96
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561339
2,5-dimethoxy-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 54797025
4-fluoro-2-methoxy-N-[2-(4-methylphenoxy)ethyl]aniline
CID 55590956
N-[2-(4-bromophenoxy)ethyl]-2-ethoxyaniline
CID 63488256
2,4-dimethoxy-N-pentylaniline
CID 28570496
methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate
CID 7705076
N-(2,4-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82084110
N'-(2,4-dimethoxyphenyl)butane-1,4-diamine
CID 82114957
5-bromo-N-[2-(4-bromophenoxy)ethyl]-2-fluoroaniline
CID 63488371
2-(4-bromophenoxy)ethyl 2-(2,4-dimethoxyphenyl)acetate
CID 55368218
5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
CID 107592056
4-bromo-N-(2-chloroethyl)-2-methoxyaniline
CID 121473214

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline (CID 60680640) is N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline is COc1ccc(NCCOc2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline?
The InChIKey is IZBGAVAKUSPLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-19-14-7-8-15(16(11-14)20-2)18-9-10-21-13-5-3-12(17)4-6-13/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline?
N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline has a molecular weight of 352.23 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline is sourced from PubChem (CID 60680640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).