2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide

C12H13ClN2O2 — CID 60879263

IUPAC2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1ccc(Cl)cc1CN
InChIInChI=1S/C12H13ClN2O2/c1-2-5-15-12(16)8-17-11-4-3-10(13)6-9(11)7-14/h1,3-4,6H,5,7-8,14H2,(H,15,16)
InChIKeyVFKMDNDRIAGCRI-UHFFFAOYSA-N
MW252.70 g/mol
LogP0.93
Rot. Bonds5

About 2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide

2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide (PubChem CID 60879263) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide
PubChem CID60879263
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1ccc(Cl)cc1CN
InChIInChI=1S/C12H13ClN2O2/c1-2-5-15-12(16)8-17-11-4-3-10(13)6-9(11)7-14/h1,3-4,6H,5,7-8,14H2,(H,15,16)
InChIKeyVFKMDNDRIAGCRI-UHFFFAOYSA-N
XLogP0.93
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 50.93
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-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide
CID 54956381
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-enylacetamide
CID 60879262
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8846348
2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide
CID 55012245
2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide
CID 114321651
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
CID 107698541
2-[2-(2-aminoethyl)-5-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 61268381
2-[2-(aminomethyl)-4-chlorophenoxy]-N,N-diethylacetamide
CID 43141794
2-[2-(aminomethyl)-5-chlorophenoxy]-N-(2-methylpropyl)acetamide
CID 113277203
2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
N-prop-2-ynyl-2-(2,4,6-trichlorophenoxy)acetamide
CID 79502063
[5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine
CID 66046375

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide (CID 60879263) is 2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1ccc(Cl)cc1CN.
What is the InChIKey of 2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide?
The InChIKey is VFKMDNDRIAGCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-5-15-12(16)8-17-11-4-3-10(13)6-9(11)7-14/h1,3-4,6H,5,7-8,14H2,(H,15,16).
What are the key properties of 2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide?
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide has a molecular weight of 252.70 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 60879263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).