4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide

C12H15Cl2NO — CID 63309428

IUPAC4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)CCCCl
InChIInChI=1S/C12H15Cl2NO/c1-15(12(16)6-3-7-13)9-10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyXNJHIRSKWGQNNG-UHFFFAOYSA-N
MW260.16 g/mol
LogP3.32
Rot. Bonds5

About 4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide

4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide (PubChem CID 63309428) has the molecular formula C12H15Cl2NO and a molecular weight of 260.16 g/mol. Its IUPAC name is 4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
PubChem CID63309428
Molecular FormulaC12H15Cl2NO
Molecular Weight260.16 g/mol
Exact Mass259.05
IUPAC Name4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)CCCCl
InChIInChI=1S/C12H15Cl2NO/c1-15(12(16)6-3-7-13)9-10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyXNJHIRSKWGQNNG-UHFFFAOYSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(3,5-dichlorophenyl)methyl]-N-methylbutanamide
CID 63307571
5-amino-N-[(3-chlorophenyl)methyl]-N-methylhexanamide
CID 82851613
4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutanamide
CID 63308078
5-chloro-N-[(3-fluorophenyl)methyl]-N-methylpentanamide
CID 28971589
4-amino-N-[(3-chlorophenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559058
N-[(3-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-N-methylpropanamide
CID 78790869
tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 51217490
4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302188
N-[(3-chlorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60685725
3-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 64685066
N-[(3-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 112792374
2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 78771093

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide?
The IUPAC name of 4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide (CID 63309428) is 4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide is CN(Cc1cccc(Cl)c1)C(=O)CCCCl.
What is the InChIKey of 4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide?
The InChIKey is XNJHIRSKWGQNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO/c1-15(12(16)6-3-7-13)9-10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9H2,1H3.
What are the key properties of 4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide?
4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide has a molecular weight of 260.16 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 63309428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).