N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide

C13H15ClN2O — CID 3115820

IUPACN-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide
SMILESCC(=O)N(CCCCl)C(C#N)c1ccccc1
InChIInChI=1S/C13H15ClN2O/c1-11(17)16(9-5-8-14)13(10-15)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-9H2,1H3
InChIKeyNTQZTJCETBKODX-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.73
Rot. Bonds5

About N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide

N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide (PubChem CID 3115820) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide
PubChem CID3115820
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC NameN-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide
SMILESCC(=O)N(CCCCl)C(C#N)c1ccccc1
InChIInChI=1S/C13H15ClN2O/c1-11(17)16(9-5-8-14)13(10-15)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-9H2,1H3
InChIKeyNTQZTJCETBKODX-UHFFFAOYSA-N
XLogP2.73
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide?
The IUPAC name of N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide (CID 3115820) is N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide.
What is the SMILES notation for N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide?
The canonical SMILES for N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide is CC(=O)N(CCCCl)C(C#N)c1ccccc1.
What is the InChIKey of N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide?
The InChIKey is NTQZTJCETBKODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-11(17)16(9-5-8-14)13(10-15)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-9H2,1H3.
What are the key properties of N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide?
N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide has a molecular weight of 250.73 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-[cyano(phenyl)methyl]acetamide is sourced from PubChem (CID 3115820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).