N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide

C16H16ClNO3 — CID 129110227

IUPACN-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide
SMILESCc1cc(O)ccc1OCc1c(C)cccc1C(=O)NCl
InChIInChI=1S/C16H16ClNO3/c1-10-4-3-5-13(16(20)18-17)14(10)9-21-15-7-6-12(19)8-11(15)2/h3-8,19H,9H2,1-2H3,(H,18,20)
InChIKeyYJROJEQLFKCYOB-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.47
Rot. Bonds4

About N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide

N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide (PubChem CID 129110227) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide
PubChem CID129110227
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC NameN-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide
SMILESCc1cc(O)ccc1OCc1c(C)cccc1C(=O)NCl
InChIInChI=1S/C16H16ClNO3/c1-10-4-3-5-13(16(20)18-17)14(10)9-21-15-7-6-12(19)8-11(15)2/h3-8,19H,9H2,1-2H3,(H,18,20)
InChIKeyYJROJEQLFKCYOB-UHFFFAOYSA-N
XLogP3.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide 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

N-bromo-2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-methylbenzamide
CID 129110149
N-hydroxy-3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]benzamide
CID 118244206
3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenol
CID 129110182
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532
4-[(2-amino-6-methylphenyl)methoxy]-3-methylphenol
CID 129110100
2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzamide
CID 118244198
formohydrazide;3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenol
CID 144784892
methyl 2-[(5-fluoro-2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367543
4-[(2-amino-6-methoxyphenyl)methoxy]-3-methylphenol
CID 129110059
4-[(2-amino-6-methylphenyl)methoxy]-3-chlorophenol
CID 129110246
1-(4-hydroxy-2-methylphenoxy)propan-2-one
CID 21300949
4-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylphenyl]-1H-tetrazol-5-one
CID 137255181

Frequently Asked Questions

What is the IUPAC name of N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide?
The IUPAC name of N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide (CID 129110227) is N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide.
What is the SMILES notation for N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide?
The canonical SMILES for N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide is Cc1cc(O)ccc1OCc1c(C)cccc1C(=O)NCl.
What is the InChIKey of N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide?
The InChIKey is YJROJEQLFKCYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-10-4-3-5-13(16(20)18-17)14(10)9-21-15-7-6-12(19)8-11(15)2/h3-8,19H,9H2,1-2H3,(H,18,20).
What are the key properties of N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide?
N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide has a molecular weight of 305.76 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide is sourced from PubChem (CID 129110227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).