4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide

C13H15ClN2O2 — CID 54997017

IUPAC4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC#N)C(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C13H15ClN2O2/c1-9(2)16(7-3-6-15)13(18)11-5-4-10(14)8-12(11)17/h4-5,8-9,17H,3,7H2,1-2H3
InChIKeyDKPPSEZTAJTQDY-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.81
Rot. Bonds4

About 4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide

4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide (PubChem CID 54997017) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
PubChem CID54997017
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC#N)C(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C13H15ClN2O2/c1-9(2)16(7-3-6-15)13(18)11-5-4-10(14)8-12(11)17/h4-5,8-9,17H,3,7H2,1-2H3
InChIKeyDKPPSEZTAJTQDY-UHFFFAOYSA-N
XLogP2.81
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromoethyl)-4-chloro-2-hydroxy-N-propan-2-ylbenzamide
CID 80666528
4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
CID 54996542
4-chloro-N-(cyclopropylmethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54945824
2-chloro-N-(2-cyanoethyl)-N-propan-2-ylfuran-3-carboxamide
CID 106684802
4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 81225108
2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 61040490
N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide
CID 112696491
5-chloro-N-(2-cyanoethyl)-2-hydroxy-N-(2-methylpropyl)benzamide
CID 60654559
N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide
CID 54997018
3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide
CID 81005610
4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 114845033
5-chloro-2-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 43573260

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide?
The IUPAC name of 4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide (CID 54997017) is 4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide?
The canonical SMILES for 4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide is CC(C)N(CCC#N)C(=O)c1ccc(Cl)cc1O.
What is the InChIKey of 4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide?
The InChIKey is DKPPSEZTAJTQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9(2)16(7-3-6-15)13(18)11-5-4-10(14)8-12(11)17/h4-5,8-9,17H,3,7H2,1-2H3.
What are the key properties of 4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide?
4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide has a molecular weight of 266.73 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 54997017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).