N-(1-cyanoethyl)-4-propan-2-ylbenzamide

C13H16N2O — CID 61121040

IUPACN-(1-cyanoethyl)-4-propan-2-ylbenzamide
SMILESCC(C#N)NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H16N2O/c1-9(2)11-4-6-12(7-5-11)13(16)15-10(3)8-14/h4-7,9-10H,1-3H3,(H,15,16)
InChIKeyDCCALWSPIUBELY-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.45
Rot. Bonds3

About N-(1-cyanoethyl)-4-propan-2-ylbenzamide

N-(1-cyanoethyl)-4-propan-2-ylbenzamide (PubChem CID 61121040) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-(1-cyanoethyl)-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-4-propan-2-ylbenzamide
PubChem CID61121040
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-(1-cyanoethyl)-4-propan-2-ylbenzamide
SMILESCC(C#N)NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H16N2O/c1-9(2)11-4-6-12(7-5-11)13(16)15-10(3)8-14/h4-7,9-10H,1-3H3,(H,15,16)
InChIKeyDCCALWSPIUBELY-UHFFFAOYSA-N
XLogP2.45
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-cyanoethyl)-4-methoxybenzamide
CID 61119459
4-cyano-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 43010261
3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
CID 63195497
N-(1-cyanoethyl)-3,4-difluorobenzamide
CID 61119063
2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
CID 16769025
N-(1-cyanoethyl)-6-methylpyridine-3-carboxamide
CID 61121839
4-propan-2-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 17330741
N-(1-cyanoethyl)pyrimidine-5-carboxamide
CID 104626690
3-chloro-N-(1-cyanoethyl)-5-methylbenzamide
CID 81007451
5-chloro-N-[(1S)-1-cyanoethyl]thiophene-3-carboxamide
CID 130637570
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
N-[(2S)-1-hydroxybutan-2-yl]-4-propan-2-ylbenzamide
CID 93032259

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-4-propan-2-ylbenzamide?
The IUPAC name of N-(1-cyanoethyl)-4-propan-2-ylbenzamide (CID 61121040) is N-(1-cyanoethyl)-4-propan-2-ylbenzamide.
What is the SMILES notation for N-(1-cyanoethyl)-4-propan-2-ylbenzamide?
The canonical SMILES for N-(1-cyanoethyl)-4-propan-2-ylbenzamide is CC(C#N)NC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of N-(1-cyanoethyl)-4-propan-2-ylbenzamide?
The InChIKey is DCCALWSPIUBELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(2)11-4-6-12(7-5-11)13(16)15-10(3)8-14/h4-7,9-10H,1-3H3,(H,15,16).
What are the key properties of N-(1-cyanoethyl)-4-propan-2-ylbenzamide?
N-(1-cyanoethyl)-4-propan-2-ylbenzamide has a molecular weight of 216.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-4-propan-2-ylbenzamide is sourced from PubChem (CID 61121040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).