N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide

C12H16ClNO3 — CID 106183449

IUPACN-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide
SMILESCOCC(CCl)NC(=O)c1ccc(C)cc1O
InChIInChI=1S/C12H16ClNO3/c1-8-3-4-10(11(15)5-8)12(16)14-9(6-13)7-17-2/h3-5,9,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyQCLZKJIPGQIUDU-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.68
Rot. Bonds5

About N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide

N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide (PubChem CID 106183449) 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)-2-hydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide
PubChem CID106183449
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide
SMILESCOCC(CCl)NC(=O)c1ccc(C)cc1O
InChIInChI=1S/C12H16ClNO3/c1-8-3-4-10(11(15)5-8)12(16)14-9(6-13)7-17-2/h3-5,9,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyQCLZKJIPGQIUDU-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

2-chloro-N-(1-chloro-3-methoxypropan-2-yl)-4-methylbenzamide
CID 106183345
N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide
CID 106183507
N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide
CID 114211943
N-(4-chloro-1-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide
CID 114151231
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
4-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methoxybenzamide
CID 114155070
2-fluoro-N-(1-methoxybutan-2-yl)-4-methylbenzamide
CID 79796029
2,5-dibromo-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106182630
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279
3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide
CID 106182197
2-[(2-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 24700633

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide (CID 106183449) is N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide is COCC(CCl)NC(=O)c1ccc(C)cc1O.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide?
The InChIKey is QCLZKJIPGQIUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8-3-4-10(11(15)5-8)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)-2-hydroxy-4-methylbenzamide?
N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-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)-2-hydroxy-4-methylbenzamide is sourced from PubChem (CID 106183449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).