N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide

C13H16N2O2 — CID 103957506

IUPACN-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)N(CC#N)C(C)C)ccc1O
InChIInChI=1S/C13H16N2O2/c1-9(2)15(7-6-14)13(17)11-4-5-12(16)10(3)8-11/h4-5,8-9,16H,7H2,1-3H3
InChIKeyBYAOTFIXNSODIJ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.07
Rot. Bonds3

About N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide

N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide (PubChem CID 103957506) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide
PubChem CID103957506
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)N(CC#N)C(C)C)ccc1O
InChIInChI=1S/C13H16N2O2/c1-9(2)15(7-6-14)13(17)11-4-5-12(16)10(3)8-11/h4-5,8-9,16H,7H2,1-3H3
InChIKeyBYAOTFIXNSODIJ-UHFFFAOYSA-N
XLogP2.07
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide
CID 107673300
4-hydroxy-N,3-dimethyl-N-propan-2-ylbenzamide
CID 59238546
N-(cyanomethyl)-1-methyl-2-oxo-N-propan-2-ylpyridine-4-carboxamide
CID 103758621
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
CID 103873332
4-hydroxy-N,N,3-trimethylbenzamide
CID 59263635
4-hydroxy-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-3-methylbenzamide
CID 103957082
4-hydroxy-N,3-dimethyl-N-pentan-3-ylbenzamide
CID 103956399
3-hydroxy-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzamide
CID 43573118
5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 103758627
N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide
CID 54997018
3-chloro-N-ethyl-4-hydroxy-N-propan-2-ylbenzamide
CID 43266072
N-(2-aminoethyl)-3,4-dimethyl-N-propan-2-ylbenzamide
CID 28707889

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide (CID 103957506) is N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide is Cc1cc(C(=O)N(CC#N)C(C)C)ccc1O.
What is the InChIKey of N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide?
The InChIKey is BYAOTFIXNSODIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(2)15(7-6-14)13(17)11-4-5-12(16)10(3)8-11/h4-5,8-9,16H,7H2,1-3H3.
What are the key properties of N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide?
N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide has a molecular weight of 232.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 103957506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).