5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol

C15H16BrNO2 — CID 107704870

IUPAC5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol
SMILESCc1ccc(NC(C)c2cc(O)cc(O)c2)c(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-9-3-4-15(14(16)5-9)17-10(2)11-6-12(18)8-13(19)7-11/h3-8,10,17-19H,1-2H3
InChIKeyLSVDDNPTXYDVJH-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.34
Rot. Bonds3

About 5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol

5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol (PubChem CID 107704870) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol
PubChem CID107704870
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol
SMILESCc1ccc(NC(C)c2cc(O)cc(O)c2)c(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-9-3-4-15(14(16)5-9)17-10(2)11-6-12(18)8-13(19)7-11/h3-8,10,17-19H,1-2H3
InChIKeyLSVDDNPTXYDVJH-UHFFFAOYSA-N
XLogP4.34
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(2-bromo-4-methylanilino)ethyl]phenol
CID 43191244
2-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylaniline
CID 43757717
5-[1-(2,5-dibromoanilino)ethyl]benzene-1,3-diol
CID 107705827
2-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methylaniline
CID 43100834
2-bromo-4-methyl-N-(3-methylbutan-2-yl)aniline
CID 43099892
5-[1-(3-hydroxy-2,4-dimethylanilino)ethyl]benzene-1,3-diol
CID 107705884
2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094181
2-[1-(2-bromo-4-methylanilino)ethyl]-5-fluorophenol
CID 63066349
3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide
CID 82804341
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline
CID 63418639
2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol
CID 43682995
2,4-dibromo-N-[1-(4-bromophenyl)ethyl]aniline
CID 43683094

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol (CID 107704870) is 5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol is Cc1ccc(NC(C)c2cc(O)cc(O)c2)c(Br)c1.
What is the InChIKey of 5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol?
The InChIKey is LSVDDNPTXYDVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-9-3-4-15(14(16)5-9)17-10(2)11-6-12(18)8-13(19)7-11/h3-8,10,17-19H,1-2H3.
What are the key properties of 5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol?
5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol has a molecular weight of 322.20 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107704870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).