N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide

C15H13BrClNO3 — CID 129110149

IUPACN-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NBr)c1COc1ccc(O)cc1Cl
InChIInChI=1S/C15H13BrClNO3/c1-9-3-2-4-11(15(20)18-16)12(9)8-21-14-6-5-10(19)7-13(14)17/h2-7,19H,8H2,1H3,(H,18,20)
InChIKeyBWAIBMWDVQJXIB-UHFFFAOYSA-N
MW370.63 g/mol
LogP3.97
Rot. Bonds4

About N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide

N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide (PubChem CID 129110149) has the molecular formula C15H13BrClNO3 and a molecular weight of 370.63 g/mol. Its IUPAC name is N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide
PubChem CID129110149
Molecular FormulaC15H13BrClNO3
Molecular Weight370.63 g/mol
Exact Mass368.98
IUPAC NameN-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NBr)c1COc1ccc(O)cc1Cl
InChIInChI=1S/C15H13BrClNO3/c1-9-3-2-4-11(15(20)18-16)12(9)8-21-14-6-5-10(19)7-13(14)17/h2-7,19H,8H2,1H3,(H,18,20)
InChIKeyBWAIBMWDVQJXIB-UHFFFAOYSA-N
XLogP3.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.63
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide
CID 129110227
4-[(2-amino-6-methylphenyl)methoxy]-3-chlorophenol
CID 129110246
N-hydroxy-3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]benzamide
CID 118244206
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532
methyl N-[2-[(2-chloro-4-ethylphenoxy)methyl]-3-methylphenyl]carbamate
CID 126587706
2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzamide
CID 118244198
N-bromo-3-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 147911483
3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenol
CID 129110182
4-[(2-amino-6-methylphenyl)methoxy]-3-methylphenol
CID 129110100
3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid
CID 121367474
methyl N-[2-[(2-chloro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 129038769
N-(2-chloro-4-hydroxyphenyl)-2-methylbenzamide
CID 64787154

Frequently Asked Questions

What is the IUPAC name of N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide?
The IUPAC name of N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide (CID 129110149) is N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide.
What is the SMILES notation for N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide?
The canonical SMILES for N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide is Cc1cccc(C(=O)NBr)c1COc1ccc(O)cc1Cl.
What is the InChIKey of N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide?
The InChIKey is BWAIBMWDVQJXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO3/c1-9-3-2-4-11(15(20)18-16)12(9)8-21-14-6-5-10(19)7-13(14)17/h2-7,19H,8H2,1H3,(H,18,20).
What are the key properties of N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide?
N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide has a molecular weight of 370.63 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide is sourced from PubChem (CID 129110149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).