N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide

C13H16ClNO2 — CID 114302888

IUPACN-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide
SMILESCCOc1ccc(NC(=O)C2CC2)cc1CCl
InChIInChI=1S/C13H16ClNO2/c1-2-17-12-6-5-11(7-10(12)8-14)15-13(16)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,15,16)
InChIKeyHTMUODJXRHQLKG-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.17
Rot. Bonds5

About N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide

N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide (PubChem CID 114302888) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide
PubChem CID114302888
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC NameN-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide
SMILESCCOc1ccc(NC(=O)C2CC2)cc1CCl
InChIInChI=1S/C13H16ClNO2/c1-2-17-12-6-5-11(7-10(12)8-14)15-13(16)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,15,16)
InChIKeyHTMUODJXRHQLKG-UHFFFAOYSA-N
XLogP3.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(chloromethyl)-4-ethoxyphenyl]oxolane-3-carboxamide
CID 113272873
N-[3-(chloromethyl)-4-ethoxyphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107003246
N-[3-(chloromethyl)-4-ethoxyphenyl]thiolane-2-carboxamide
CID 114302988
N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide
CID 114313578
N-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide
CID 114302927
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
CID 114302916
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide
CID 114302965
N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide
CID 114302982
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 9470209
N-[3-(chloromethyl)-4-ethoxyphenyl]pyridazine-4-carboxamide
CID 104672631
3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
CID 65025087

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide (CID 114302888) is N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide is CCOc1ccc(NC(=O)C2CC2)cc1CCl.
What is the InChIKey of N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide?
The InChIKey is HTMUODJXRHQLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-17-12-6-5-11(7-10(12)8-14)15-13(16)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,15,16).
What are the key properties of N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide?
N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide has a molecular weight of 253.73 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 114302888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).