3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline

C16H17BrClNO — CID 63452786

IUPAC3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NC(C)c1ccccc1Cl
InChIInChI=1S/C16H17BrClNO/c1-11(12-6-3-4-8-15(12)18)19-16-9-5-7-14(17)13(16)10-20-2/h3-9,11,19H,10H2,1-2H3
InChIKeyXRPMINUJLLVFHD-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.42
Rot. Bonds5

About 3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline

3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline (PubChem CID 63452786) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
PubChem CID63452786
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NC(C)c1ccccc1Cl
InChIInChI=1S/C16H17BrClNO/c1-11(12-6-3-4-8-15(12)18)19-16-9-5-7-14(17)13(16)10-20-2/h3-9,11,19H,10H2,1-2H3
InChIKeyXRPMINUJLLVFHD-UHFFFAOYSA-N
XLogP5.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452652
3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 82778375
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol
CID 61167159
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline
CID 61167356
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol
CID 61168352
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452354
5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107706265
3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline
CID 61166968
3-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-2-(methoxymethyl)aniline
CID 114829477
3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline
CID 63452270
methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate
CID 43714429
3-bromo-2-(methoxymethyl)-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 61166779

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline?
The IUPAC name of 3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline (CID 63452786) is 3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline.
What is the SMILES notation for 3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline?
The canonical SMILES for 3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline is COCc1c(Br)cccc1NC(C)c1ccccc1Cl.
What is the InChIKey of 3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline?
The InChIKey is XRPMINUJLLVFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-11(12-6-3-4-8-15(12)18)19-16-9-5-7-14(17)13(16)10-20-2/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline?
3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline has a molecular weight of 354.68 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline is sourced from PubChem (CID 63452786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).