N-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide

C12H15ClN2O2 — CID 44523096

IUPACN-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide
SMILESCN(C)C(=O)CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c1-15(2)12(17)7-11(16)14-8-9-4-3-5-10(13)6-9/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyVEXWXABTWZRXQZ-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.43
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide

N-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide (PubChem CID 44523096) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide
PubChem CID44523096
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC NameN-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide
SMILESCN(C)C(=O)CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c1-15(2)12(17)7-11(16)14-8-9-4-3-5-10(13)6-9/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyVEXWXABTWZRXQZ-UHFFFAOYSA-N
XLogP1.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide (CID 44523096) is N-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide is CN(C)C(=O)CC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide?
The InChIKey is VEXWXABTWZRXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-15(2)12(17)7-11(16)14-8-9-4-3-5-10(13)6-9/h3-6H,7-8H2,1-2H3,(H,14,16).
What are the key properties of N-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide?
N-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide has a molecular weight of 254.72 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N',N'-dimethylpropanediamide is sourced from PubChem (CID 44523096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).