3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide

C13H15ClN2O — CID 63195064

IUPAC3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H15ClN2O/c1-3-7-16(8-6-15)13(17)11-5-4-10(2)12(14)9-11/h4-5,9H,3,7-8H2,1-2H3
InChIKeyWCBDXLXZLYGKCB-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.02
Rot. Bonds4

About 3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide

3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide (PubChem CID 63195064) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
PubChem CID63195064
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H15ClN2O/c1-3-7-16(8-6-15)13(17)11-5-4-10(2)12(14)9-11/h4-5,9H,3,7-8H2,1-2H3
InChIKeyWCBDXLXZLYGKCB-UHFFFAOYSA-N
XLogP3.02
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide
CID 80973820
3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide
CID 52729740
2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide
CID 106500989
N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide
CID 113341373
3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide
CID 79462556
N-(cyanomethyl)-3-methyl-N-propylthiophene-2-carboxamide
CID 61224307
4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide
CID 61227255
N-(4-aminophenyl)-3-chloro-4-methyl-N-propylbenzamide
CID 63233676
N-(cyanomethyl)-2-(2,5-dimethylphenyl)-N-propylacetamide
CID 62537191
2-chloro-N-(cyanomethyl)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 114219742
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide?
The IUPAC name of 3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide (CID 63195064) is 3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide.
What is the SMILES notation for 3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide?
The canonical SMILES for 3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide is CCCN(CC#N)C(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide?
The InChIKey is WCBDXLXZLYGKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-3-7-16(8-6-15)13(17)11-5-4-10(2)12(14)9-11/h4-5,9H,3,7-8H2,1-2H3.
What are the key properties of 3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide?
3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide has a molecular weight of 250.73 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide is sourced from PubChem (CID 63195064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).