N-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide

C14H20ClNO2 — CID 156613192

IUPACN-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide
SMILESCCOCc1c(C)ccc(NC(C)=O)c1C(C)Cl
InChIInChI=1S/C14H20ClNO2/c1-5-18-8-12-9(2)6-7-13(16-11(4)17)14(12)10(3)15/h6-7,10H,5,8H2,1-4H3,(H,16,17)
InChIKeyKJOCAORGXPIVLH-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.79
Rot. Bonds5

About N-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide

N-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide (PubChem CID 156613192) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide
PubChem CID156613192
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC NameN-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide
SMILESCCOCc1c(C)ccc(NC(C)=O)c1C(C)Cl
InChIInChI=1S/C14H20ClNO2/c1-5-18-8-12-9(2)6-7-13(16-11(4)17)14(12)10(3)15/h6-7,10H,5,8H2,1-4H3,(H,16,17)
InChIKeyKJOCAORGXPIVLH-UHFFFAOYSA-N
XLogP3.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
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 N-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide?
The IUPAC name of N-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide (CID 156613192) is N-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide.
What is the SMILES notation for N-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide?
The canonical SMILES for N-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide is CCOCc1c(C)ccc(NC(C)=O)c1C(C)Cl.
What is the InChIKey of N-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide?
The InChIKey is KJOCAORGXPIVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-5-18-8-12-9(2)6-7-13(16-11(4)17)14(12)10(3)15/h6-7,10H,5,8H2,1-4H3,(H,16,17).
What are the key properties of N-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide?
N-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide has a molecular weight of 269.77 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)-3-(ethoxymethyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 156613192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).