3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide

C13H18ClNO — CID 115162512

IUPAC3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide
SMILESCc1cc(C)c(CNC(=O)CCCl)cc1C
InChIInChI=1S/C13H18ClNO/c1-9-6-11(3)12(7-10(9)2)8-15-13(16)4-5-14/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyXCCHGMLCBZGGND-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.86
Rot. Bonds4

About 3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide

3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide (PubChem CID 115162512) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide
PubChem CID115162512
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide
SMILESCc1cc(C)c(CNC(=O)CCCl)cc1C
InChIInChI=1S/C13H18ClNO/c1-9-6-11(3)12(7-10(9)2)8-15-13(16)4-5-14/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyXCCHGMLCBZGGND-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 110783031
3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide
CID 115162496
N-[(2,4,5-trimethylphenyl)methyl]tetradecanamide
CID 4525427
2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide
CID 115167183
3-chloro-N-[(5-fluoro-2-methoxyphenyl)methyl]propanamide
CID 115162483
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide
CID 82110952
2,2,2-trifluoro-N-[(2,4,5-trimethylphenyl)methyl]acetamide
CID 115190257
1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea
CID 110775170
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
2-(2,4,5-trimethylphenyl)acetohydrazide
CID 100523227
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide
CID 115176376

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide?
The IUPAC name of 3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide (CID 115162512) is 3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide.
What is the SMILES notation for 3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide?
The canonical SMILES for 3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide is Cc1cc(C)c(CNC(=O)CCCl)cc1C.
What is the InChIKey of 3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide?
The InChIKey is XCCHGMLCBZGGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9-6-11(3)12(7-10(9)2)8-15-13(16)4-5-14/h6-7H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide?
3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide has a molecular weight of 239.75 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide is sourced from PubChem (CID 115162512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).