2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide

C13H15ClN2O2 — CID 112607862

IUPAC2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1c(Cl)cccc1CN
InChIInChI=1S/C13H15ClN2O2/c1-3-7-16-13(17)9(2)18-12-10(8-15)5-4-6-11(12)14/h1,4-6,9H,7-8,15H2,2H3,(H,16,17)
InChIKeySTALCEDOPUPDHW-UHFFFAOYSA-N
MW266.73 g/mol
LogP1.32
Rot. Bonds5

About 2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide

2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide (PubChem CID 112607862) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide
PubChem CID112607862
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1c(Cl)cccc1CN
InChIInChI=1S/C13H15ClN2O2/c1-3-7-16-13(17)9(2)18-12-10(8-15)5-4-6-11(12)14/h1,4-6,9H,7-8,15H2,2H3,(H,16,17)
InChIKeySTALCEDOPUPDHW-UHFFFAOYSA-N
XLogP1.32
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 51.32
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-(methylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 112608703
2-[2-(aminomethyl)-6-chlorophenoxy]-N-(2-methoxyethyl)propanamide
CID 112607554
2-[2-(aminomethyl)-6-chlorophenoxy]-N-phenylpropanamide
CID 115951957
2-[2-(2-aminoethyl)-6-chlorophenoxy]-N-ethylpropanamide
CID 112615083
2-[4-(aminomethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylpropanamide
CID 60879224
2-[2-methyl-6-(methylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 112608452
2-[2-(2-aminopropyl)-6-chlorophenoxy]-N-(2-methoxyethyl)propanamide
CID 115958326
2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide
CID 114322096
2-[2-(aminomethyl)-6-methylphenoxy]-N-(2-methylpropyl)propanamide
CID 112607249
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 104666760
2-[2-(2-aminoethyl)-6-chlorophenoxy]propanamide
CID 112615054
2-[2-chloro-6-(hydroxymethyl)phenoxy]-N-phenylpropanamide
CID 115956267

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide (CID 112607862) is 2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1c(Cl)cccc1CN.
What is the InChIKey of 2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide?
The InChIKey is STALCEDOPUPDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-3-7-16-13(17)9(2)18-12-10(8-15)5-4-6-11(12)14/h1,4-6,9H,7-8,15H2,2H3,(H,16,17).
What are the key properties of 2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide?
2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide has a molecular weight of 266.73 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-6-chlorophenoxy]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 112607862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).