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

C12H16ClNO3 — CID 3062196

IUPAC2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Cl)cc1OC
InChIInChI=1S/C12H16ClNO3/c1-8(13)12(15)14-7-9-4-5-10(16-2)11(6-9)17-3/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeySNOXETBALUKUMT-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.95
Rot. Bonds5

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

2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 3062196) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID3062196
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Cl)cc1OC
InChIInChI=1S/C12H16ClNO3/c1-8(13)12(15)14-7-9-4-5-10(16-2)11(6-9)17-3/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeySNOXETBALUKUMT-UHFFFAOYSA-N
XLogP1.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Capsaicin
CID 1548943
Zucapsaicin
CID 1548942
Olvanil
CID 5311093
Dihydrocapsaicin
CID 107982
Nonivamide
CID 2998
Arvanil
CID 6449767
Nordihydrocapsaicin
CID 168836
N-Acetyl-3,4-dimethoxyphenethylamine
CID 80465
N-Vanillyloctanamide
CID 5316427
N-Vanillyldecanamide
CID 169252
N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methylnon-6-enamide
CID 2548
NE 21610
CID 6441194

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 3062196) is 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)C(C)Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is SNOXETBALUKUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8(13)12(15)14-7-9-4-5-10(16-2)11(6-9)17-3/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 257.72 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 3062196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).