N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide

C13H18ClNO2 — CID 63393752

IUPACN-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(CCCl)C(C)C)c(O)c1
InChIInChI=1S/C13H18ClNO2/c1-9(2)15(7-6-14)13(17)11-5-4-10(3)8-12(11)16/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyICDWLLMFVWBBBI-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.79
Rot. Bonds4

About N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide

N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide (PubChem CID 63393752) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide
PubChem CID63393752
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC NameN-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(CCCl)C(C)C)c(O)c1
InChIInChI=1S/C13H18ClNO2/c1-9(2)15(7-6-14)13(17)11-5-4-10(3)8-12(11)16/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyICDWLLMFVWBBBI-UHFFFAOYSA-N
XLogP2.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
CID 63390870
N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
CID 107725804
N-(3-chloropropyl)-4-fluoro-2-hydroxy-N-propan-2-ylbenzamide
CID 107016692
2-hydroxy-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylbenzamide
CID 43573156
N-(2-bromoethyl)-4-chloro-2-hydroxy-N-propan-2-ylbenzamide
CID 80666528
N-(2-aminoethyl)-2-hydroxy-4-methyl-N-pentan-3-ylbenzamide
CID 63754932
N-(2-chloroethyl)-2-(2,5-dimethylphenyl)-N-propan-2-ylacetamide
CID 63393742
4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54997017
N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
CID 54997894
N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide
CID 79206105
N-(2-chloroethyl)-3-ethyl-6-methyl-N-propan-2-ylpyridazine-4-carboxamide
CID 104672454
2-hydroxy-4-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62641544

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide (CID 63393752) is N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide is Cc1ccc(C(=O)N(CCCl)C(C)C)c(O)c1.
What is the InChIKey of N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is ICDWLLMFVWBBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)15(7-6-14)13(17)11-5-4-10(3)8-12(11)16/h4-5,8-9,16H,6-7H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide?
N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 255.74 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 63393752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).