3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide

C14H20ClNO — CID 115162496

IUPAC3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide
SMILESCc1cc(C)c(C)c(CNC(=O)CCCl)c1C
InChIInChI=1S/C14H20ClNO/c1-9-7-10(2)12(4)13(11(9)3)8-16-14(17)5-6-15/h7H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyRAVGHTNMIZAGEI-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.17
Rot. Bonds4

About 3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide

3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide (PubChem CID 115162496) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide
PubChem CID115162496
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide
SMILESCc1cc(C)c(C)c(CNC(=O)CCCl)c1C
InChIInChI=1S/C14H20ClNO/c1-9-7-10(2)12(4)13(11(9)3)8-16-14(17)5-6-15/h7H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyRAVGHTNMIZAGEI-UHFFFAOYSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.17
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

3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115162512
3-cyano-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide
CID 115173755
N-[(2,3,5,6-tetramethylphenyl)methyl]carbamoyl bromide
CID 115193571
2-(propan-2-ylamino)-N-[(2,3,5,6-tetramethylphenyl)methyl]acetamide
CID 115158228
2-chloro-N-[2-(2,3,5,6-tetramethylphenyl)ethyl]acetamide
CID 115162114
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
N-[(2-methoxy-3,4,6-trimethylphenyl)methyl]-3-(methylamino)propanamide
CID 115153253
ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate
CID 115141970
3-hydroxy-N-[2-(2,3,5,6-tetramethylphenyl)ethyl]propanamide
CID 115139292
2-methyl-3-oxo-3-[(2,3,5,6-tetramethylphenyl)methylamino]propanoic acid
CID 115164265
3-amino-2-methyl-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide
CID 115153649
3-hydroxy-N-[(2,4,6-trimethylphenyl)methyl]propanamide
CID 115139004

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide?
The IUPAC name of 3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide (CID 115162496) is 3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide.
What is the SMILES notation for 3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide?
The canonical SMILES for 3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide is Cc1cc(C)c(C)c(CNC(=O)CCCl)c1C.
What is the InChIKey of 3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide?
The InChIKey is RAVGHTNMIZAGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-9-7-10(2)12(4)13(11(9)3)8-16-14(17)5-6-15/h7H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of 3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide?
3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide has a molecular weight of 253.77 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,3,5,6-tetramethylphenyl)methyl]propanamide is sourced from PubChem (CID 115162496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).