N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide

C12H16ClNO3 — CID 106183507

IUPACN-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide
SMILESCOCC(CCl)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C12H16ClNO3/c1-8-10(4-3-5-11(8)15)12(16)14-9(6-13)7-17-2/h3-5,9,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyCVGYBAJWKYVONZ-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.68
Rot. Bonds5

About N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide

N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide (PubChem CID 106183507) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide
PubChem CID106183507
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide
SMILESCOCC(CCl)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C12H16ClNO3/c1-8-10(4-3-5-11(8)15)12(16)14-9(6-13)7-17-2/h3-5,9,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyCVGYBAJWKYVONZ-UHFFFAOYSA-N
XLogP1.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide
CID 106182197
N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide
CID 106183449
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 106183536
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
CID 106183783
N-(1-amino-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
CID 106180025
2-chloro-N-(1-chloro-3-methoxypropan-2-yl)-4-methylbenzamide
CID 106183345
N-(2-chloro-1-phenylethyl)-3-hydroxy-2-methylbenzamide
CID 82830175
2,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183423
N-(1-chloro-3-methoxypropan-2-yl)-5-fluoro-2-methylbenzamide
CID 106182347
3-amino-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
CID 106152007
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxypyridine-4-carboxamide
CID 106182637
2,5-dibromo-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106182630

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide (CID 106183507) is N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide is COCC(CCl)NC(=O)c1cccc(O)c1C.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide?
The InChIKey is CVGYBAJWKYVONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8-10(4-3-5-11(8)15)12(16)14-9(6-13)7-17-2/h3-5,9,15H,6-7H2,1-2H3,(H,14,16).
What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide?
N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide has a molecular weight of 257.72 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 106183507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).