5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol

C16H18BrNO3 — CID 107706265

IUPAC5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
SMILESCOCc1c(Br)cccc1NC(C)c1cc(O)cc(O)c1
InChIInChI=1S/C16H18BrNO3/c1-10(11-6-12(19)8-13(20)7-11)18-16-5-3-4-15(17)14(16)9-21-2/h3-8,10,18-20H,9H2,1-2H3
InChIKeyBNRBWRREVRGLDV-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.18
Rot. Bonds5

About 5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol

5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol (PubChem CID 107706265) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
PubChem CID107706265
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
SMILESCOCc1c(Br)cccc1NC(C)c1cc(O)cc(O)c1
InChIInChI=1S/C16H18BrNO3/c1-10(11-6-12(19)8-13(20)7-11)18-16-5-3-4-15(17)14(16)9-21-2/h3-8,10,18-20H,9H2,1-2H3
InChIKeyBNRBWRREVRGLDV-UHFFFAOYSA-N
XLogP4.18
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452354
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol
CID 61167159
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol
CID 61168352
3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452786
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline
CID 61167356
3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 82778375
3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452652
3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline
CID 61166968
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588
3-bromo-2-(methoxymethyl)-N-(2-phenylpropyl)aniline
CID 63452270
3-bromo-2-(methoxymethyl)-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 61166779
5-[1-(2,5-dibromoanilino)ethyl]benzene-1,3-diol
CID 107705827

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol (CID 107706265) is 5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol is COCc1c(Br)cccc1NC(C)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol?
The InChIKey is BNRBWRREVRGLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-10(11-6-12(19)8-13(20)7-11)18-16-5-3-4-15(17)14(16)9-21-2/h3-8,10,18-20H,9H2,1-2H3.
What are the key properties of 5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol?
5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol has a molecular weight of 352.23 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107706265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).