3-(cyanomethyl)-N-propylbenzamide

C12H14N2O — CID 82178980

IUPAC3-(cyanomethyl)-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CC#N)c1
InChIInChI=1S/C12H14N2O/c1-2-8-14-12(15)11-5-3-4-10(9-11)6-7-13/h3-5,9H,2,6,8H2,1H3,(H,14,15)
InChIKeyUKNCZJASXANNTC-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.89
Rot. Bonds4

About 3-(cyanomethyl)-N-propylbenzamide

3-(cyanomethyl)-N-propylbenzamide (PubChem CID 82178980) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-propylbenzamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-propylbenzamide
PubChem CID82178980
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-(cyanomethyl)-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CC#N)c1
InChIInChI=1S/C12H14N2O/c1-2-8-14-12(15)11-5-3-4-10(9-11)6-7-13/h3-5,9H,2,6,8H2,1H3,(H,14,15)
InChIKeyUKNCZJASXANNTC-UHFFFAOYSA-N
XLogP1.89
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(cyanomethyl)-N-(2-hydroxyethyl)benzamide
CID 78885620
3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
CID 59900568
3-(cyanomethyl)-N-[2-(diethylamino)ethyl]benzamide
CID 82179015
3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide
CID 82179019
3-(cyanomethyl)-N-methylbenzamide
CID 69441046
3-(cyanomethyl)benzohydrazide
CID 68715824
3-(2-phenylethyl)-N-propylbenzamide
CID 67214540
3-(methoxymethyl)-N-propylbenzamide
CID 60667721
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 60511881
1-N-methyl-3-N-propylbenzene-1,3-dicarboxamide
CID 69320035
3-(cyanomethyl)-N-(3,5-dimethylphenyl)benzamide
CID 82179559

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-propylbenzamide?
The IUPAC name of 3-(cyanomethyl)-N-propylbenzamide (CID 82178980) is 3-(cyanomethyl)-N-propylbenzamide.
What is the SMILES notation for 3-(cyanomethyl)-N-propylbenzamide?
The canonical SMILES for 3-(cyanomethyl)-N-propylbenzamide is CCCNC(=O)c1cccc(CC#N)c1.
What is the InChIKey of 3-(cyanomethyl)-N-propylbenzamide?
The InChIKey is UKNCZJASXANNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-8-14-12(15)11-5-3-4-10(9-11)6-7-13/h3-5,9H,2,6,8H2,1H3,(H,14,15).
What are the key properties of 3-(cyanomethyl)-N-propylbenzamide?
3-(cyanomethyl)-N-propylbenzamide has a molecular weight of 202.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-propylbenzamide is sourced from PubChem (CID 82178980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).