2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide

C13H16ClNO2 — CID 118722959

IUPAC2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide
SMILESC=C(C(=O)NCCC)C(O)c1ccccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-3-8-15-13(17)9(2)12(16)10-6-4-5-7-11(10)14/h4-7,12,16H,2-3,8H2,1H3,(H,15,17)
InChIKeyGCVPOKWMXQWVCI-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.46
Rot. Bonds5

About 2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide

2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide (PubChem CID 118722959) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide
PubChem CID118722959
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide
SMILESC=C(C(=O)NCCC)C(O)c1ccccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-3-8-15-13(17)9(2)12(16)10-6-4-5-7-11(10)14/h4-7,12,16H,2-3,8H2,1H3,(H,15,17)
InChIKeyGCVPOKWMXQWVCI-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide?
The IUPAC name of 2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide (CID 118722959) is 2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide.
What is the SMILES notation for 2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide?
The canonical SMILES for 2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide is C=C(C(=O)NCCC)C(O)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide?
The InChIKey is GCVPOKWMXQWVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-3-8-15-13(17)9(2)12(16)10-6-4-5-7-11(10)14/h4-7,12,16H,2-3,8H2,1H3,(H,15,17).
What are the key properties of 2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide?
2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide has a molecular weight of 253.73 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)-hydroxymethyl]-N-propylprop-2-enamide is sourced from PubChem (CID 118722959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).