2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide

C13H18ClNO — CID 43346987

IUPAC2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide
SMILESCc1ccc(CN(C)C(=O)C(C)Cl)c(C)c1
InChIInChI=1S/C13H18ClNO/c1-9-5-6-12(10(2)7-9)8-15(4)13(16)11(3)14/h5-7,11H,8H2,1-4H3
InChIKeyBUAQIZISHYAXIY-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.89
Rot. Bonds3

About 2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide

2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide (PubChem CID 43346987) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide
PubChem CID43346987
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide
SMILESCc1ccc(CN(C)C(=O)C(C)Cl)c(C)c1
InChIInChI=1S/C13H18ClNO/c1-9-5-6-12(10(2)7-9)8-15(4)13(16)11(3)14/h5-7,11H,8H2,1-4H3
InChIKeyBUAQIZISHYAXIY-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.89
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

(2S)-2-amino-N-[(2,4-dimethylphenyl)methyl]-N,3-dimethylbutanamide
CID 61163337
(2S)-2-acetamido-N-[(2,4-dimethylphenyl)methyl]-N,3-dimethylbutanamide
CID 30796588
N-[(2,4-dimethylphenyl)methyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62853116
2-amino-N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methylbutanamide
CID 62473589
N-[(2,4-dimethylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139140
N-[(2,4-dimethylphenyl)methyl]-N-methylbut-2-enamide
CID 78911940
5-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpentanamide
CID 43346985
2-chloro-N-[(2,4-dimethylphenyl)methyl]propanamide
CID 82110635
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250371
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-N,4-dimethylbenzamide
CID 79763940
3-amino-N-[(2,4-dimethylphenyl)methyl]-N,3-dimethylbutanamide
CID 64685871
N-[(2-methoxy-5-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 60666350

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide?
The IUPAC name of 2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide (CID 43346987) is 2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide is Cc1ccc(CN(C)C(=O)C(C)Cl)c(C)c1.
What is the InChIKey of 2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide?
The InChIKey is BUAQIZISHYAXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9-5-6-12(10(2)7-9)8-15(4)13(16)11(3)14/h5-7,11H,8H2,1-4H3.
What are the key properties of 2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide?
2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide has a molecular weight of 239.75 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 43346987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).