2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide

C13H15ClN2O2 — CID 114321651

IUPAC2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cccc(Cl)c1CCN
InChIInChI=1S/C13H15ClN2O2/c1-2-8-16-13(17)9-18-12-5-3-4-11(14)10(12)6-7-15/h1,3-5H,6-9,15H2,(H,16,17)
InChIKeyNWNBPBWZRHMLDK-UHFFFAOYSA-N
MW266.73 g/mol
LogP0.97
Rot. Bonds6

About 2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide

2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide (PubChem CID 114321651) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide
PubChem CID114321651
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cccc(Cl)c1CCN
InChIInChI=1S/C13H15ClN2O2/c1-2-8-16-13(17)9-18-12-5-3-4-11(14)10(12)6-7-15/h1,3-5H,6-9,15H2,(H,16,17)
InChIKeyNWNBPBWZRHMLDK-UHFFFAOYSA-N
XLogP0.97
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-6-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 114321489
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide
CID 60879263
2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide
CID 114320622
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide
CID 114319727
2-(2-acetamidophenoxy)-N-prop-2-ynylacetamide
CID 9017984
2-[2-(2-aminoethyl)-5-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 61268381
2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide
CID 106544762
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8846348
2-[2-(2-aminopropyl)-3-chlorophenoxy]-N-propylacetamide
CID 114321885
2-(2-bromo-4-fluorophenoxy)-N-prop-2-ynylacetamide
CID 18109952
2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-ethylpropanamide
CID 113277086
N-prop-2-ynyl-2-(2,4,6-trichlorophenoxy)acetamide
CID 79502063

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide (CID 114321651) is 2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1cccc(Cl)c1CCN.
What is the InChIKey of 2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide?
The InChIKey is NWNBPBWZRHMLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-2-8-16-13(17)9-18-12-5-3-4-11(14)10(12)6-7-15/h1,3-5H,6-9,15H2,(H,16,17).
What are the key properties of 2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide?
2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide has a molecular weight of 266.73 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 114321651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).