methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate

C15H14BrNO3 — CID 63044845

IUPACmethyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(O)c(Br)c2)cc1
InChIInChI=1S/C15H14BrNO3/c1-20-15(19)11-3-5-12(6-4-11)17-9-10-2-7-14(18)13(16)8-10/h2-8,17-18H,9H2,1H3
InChIKeySFFKYWWSQRTRPM-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.55
Rot. Bonds4

About methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate

methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate (PubChem CID 63044845) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
PubChem CID63044845
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Namemethyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(O)c(Br)c2)cc1
InChIInChI=1S/C15H14BrNO3/c1-20-15(19)11-3-5-12(6-4-11)17-9-10-2-7-14(18)13(16)8-10/h2-8,17-18H,9H2,1H3
InChIKeySFFKYWWSQRTRPM-UHFFFAOYSA-N
XLogP3.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-[(4-methylanilino)methyl]phenol
CID 55025634
methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate
CID 103601527
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
2-bromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 60962378
methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326548
2-bromo-4-[(4-chloro-3-methoxyanilino)methyl]phenol
CID 107621009
2-bromo-4-[[4-(trifluoromethyl)anilino]methyl]phenol
CID 63046192
3-[(3-bromo-4-hydroxyphenyl)methylamino]-N-methylbenzamide
CID 63045684
2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
CID 107677992
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
4-[(3,4-dibromophenyl)methylamino]benzamide
CID 115753010

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate?
The IUPAC name of methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate (CID 63044845) is methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate is COC(=O)c1ccc(NCc2ccc(O)c(Br)c2)cc1.
What is the InChIKey of methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate?
The InChIKey is SFFKYWWSQRTRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-20-15(19)11-3-5-12(6-4-11)17-9-10-2-7-14(18)13(16)8-10/h2-8,17-18H,9H2,1H3.
What are the key properties of methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate?
methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate has a molecular weight of 336.19 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 63044845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).