2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide

C11H14ClNO2 — CID 4868340

IUPAC2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CCl)cc1
InChIInChI=1S/C11H14ClNO2/c1-13(11(14)7-12)8-9-3-5-10(15-2)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyRLSMTAIXCJTUHH-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.89
Rot. Bonds4

About 2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide

2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 4868340) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID4868340
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CCl)cc1
InChIInChI=1S/C11H14ClNO2/c1-13(11(14)7-12)8-9-3-5-10(15-2)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyRLSMTAIXCJTUHH-UHFFFAOYSA-N
XLogP1.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide (CID 4868340) is 2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide is COc1ccc(CN(C)C(=O)CCl)cc1.
What is the InChIKey of 2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is RLSMTAIXCJTUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-13(11(14)7-12)8-9-3-5-10(15-2)6-4-9/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide?
2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 227.69 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 4868340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).