N-(2-chloropropyl)-3-cyano-N-methylbenzamide

C12H13ClN2O — CID 63393862

IUPACN-(2-chloropropyl)-3-cyano-N-methylbenzamide
SMILESCC(Cl)CN(C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H13ClN2O/c1-9(13)8-15(2)12(16)11-5-3-4-10(6-11)7-14/h3-6,9H,8H2,1-2H3
InChIKeyUILHGLLYXCFIEK-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.26
Rot. Bonds3

About N-(2-chloropropyl)-3-cyano-N-methylbenzamide

N-(2-chloropropyl)-3-cyano-N-methylbenzamide (PubChem CID 63393862) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is N-(2-chloropropyl)-3-cyano-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-chloropropyl)-3-cyano-N-methylbenzamide
PubChem CID63393862
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC NameN-(2-chloropropyl)-3-cyano-N-methylbenzamide
SMILESCC(Cl)CN(C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H13ClN2O/c1-9(13)8-15(2)12(16)11-5-3-4-10(6-11)7-14/h3-6,9H,8H2,1-2H3
InChIKeyUILHGLLYXCFIEK-UHFFFAOYSA-N
XLogP2.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloropropyl)-N,3-dimethylbenzamide
CID 63393760
3-bromo-N-(2-chloropropyl)-N-methylbenzamide
CID 63393941
N-(3-bromopropyl)-3-cyano-N-methylbenzamide
CID 106441259
N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide
CID 114242732
2-[(3-cyanobenzoyl)-methylamino]propanoic acid
CID 62626883
3-cyano-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61149660
N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide
CID 34867585
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
CID 47042133
3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
CID 18082586
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropropyl)-3-cyano-N-methylbenzamide?
The IUPAC name of N-(2-chloropropyl)-3-cyano-N-methylbenzamide (CID 63393862) is N-(2-chloropropyl)-3-cyano-N-methylbenzamide.
What is the SMILES notation for N-(2-chloropropyl)-3-cyano-N-methylbenzamide?
The canonical SMILES for N-(2-chloropropyl)-3-cyano-N-methylbenzamide is CC(Cl)CN(C)C(=O)c1cccc(C#N)c1.
What is the InChIKey of N-(2-chloropropyl)-3-cyano-N-methylbenzamide?
The InChIKey is UILHGLLYXCFIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-9(13)8-15(2)12(16)11-5-3-4-10(6-11)7-14/h3-6,9H,8H2,1-2H3.
What are the key properties of N-(2-chloropropyl)-3-cyano-N-methylbenzamide?
N-(2-chloropropyl)-3-cyano-N-methylbenzamide has a molecular weight of 236.70 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropropyl)-3-cyano-N-methylbenzamide is sourced from PubChem (CID 63393862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).