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

C15H16BrNO2 — CID 107707443

IUPAC5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol
SMILESCc1cc(Br)cc(NC(C)c2cc(O)cc(O)c2)c1
InChIInChI=1S/C15H16BrNO2/c1-9-3-12(16)7-13(4-9)17-10(2)11-5-14(18)8-15(19)6-11/h3-8,10,17-19H,1-2H3
InChIKeyDZJPRVMLHAIFNI-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.34
Rot. Bonds3

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

5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol (PubChem CID 107707443) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol
PubChem CID107707443
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol
SMILESCc1cc(Br)cc(NC(C)c2cc(O)cc(O)c2)c1
InChIInChI=1S/C15H16BrNO2/c1-9-3-12(16)7-13(4-9)17-10(2)11-5-14(18)8-15(19)6-11/h3-8,10,17-19H,1-2H3
InChIKeyDZJPRVMLHAIFNI-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

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Related Compounds

3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methylaniline
CID 107582345
3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline
CID 107582349
3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline
CID 107582000
[4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea
CID 104938370
4-[1-(3-fluoro-5-methylanilino)ethyl]phenol
CID 79054695
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
CID 107582600
5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol
CID 107704870
5-[1-[(6-methyl-3-pyridinyl)amino]ethyl]benzene-1,3-diol
CID 107706967
3-bromo-N-[1-(2,4-dibromophenyl)ethyl]-5-methylaniline
CID 107582202
5-[1-(2,5-dibromoanilino)ethyl]benzene-1,3-diol
CID 107705827
3-[1-(3-bromo-5-methoxyanilino)ethyl]phenol
CID 82857287
5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol
CID 107705679

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol (CID 107707443) is 5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol is Cc1cc(Br)cc(NC(C)c2cc(O)cc(O)c2)c1.
What is the InChIKey of 5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol?
The InChIKey is DZJPRVMLHAIFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-9-3-12(16)7-13(4-9)17-10(2)11-5-14(18)8-15(19)6-11/h3-8,10,17-19H,1-2H3.
What are the key properties of 5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol?
5-[1-(3-bromo-5-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-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107707443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).