4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline

C16H18BrNO2 — CID 63984837

IUPAC4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline
SMILESCOCc1cccc(OCCNc2ccc(Br)cc2)c1
InChIInChI=1S/C16H18BrNO2/c1-19-12-13-3-2-4-16(11-13)20-10-9-18-15-7-5-14(17)6-8-15/h2-8,11,18H,9-10,12H2,1H3
InChIKeyMBQGLSBJNYOPIW-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.09
Rot. Bonds7

About 4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline

4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline (PubChem CID 63984837) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline
PubChem CID63984837
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline
SMILESCOCc1cccc(OCCNc2ccc(Br)cc2)c1
InChIInChI=1S/C16H18BrNO2/c1-19-12-13-3-2-4-16(11-13)20-10-9-18-15-7-5-14(17)6-8-15/h2-8,11,18H,9-10,12H2,1H3
InChIKeyMBQGLSBJNYOPIW-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

1-bromo-3-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene
CID 63987057
N-[3-[3-(methoxymethyl)phenoxy]propyl]-2-methylpropan-2-amine
CID 63985963
N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
CID 63490147
3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
N-[2-(3-bromophenoxy)ethyl]-4-propylaniline
CID 63489752
4-bromo-N-[2-(3,5-difluorophenoxy)ethyl]aniline
CID 63515607
1-(methoxymethoxy)-3-(methoxymethyl)benzene
CID 138736318
4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline
CID 63506215
N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934782
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline
CID 63488959
2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 60690670
[4-[2-[3-(methoxymethyl)phenoxy]ethoxy]phenyl]methanamine
CID 63986556

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline?
The IUPAC name of 4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline (CID 63984837) is 4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline is COCc1cccc(OCCNc2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline?
The InChIKey is MBQGLSBJNYOPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-19-12-13-3-2-4-16(11-13)20-10-9-18-15-7-5-14(17)6-8-15/h2-8,11,18H,9-10,12H2,1H3.
What are the key properties of 4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline?
4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]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 4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline is sourced from PubChem (CID 63984837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).