2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide

C15H20N2O2 — CID 54931313

IUPAC2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1c(C)cc(CCN)cc1C
InChIInChI=1S/C15H20N2O2/c1-4-7-17-14(18)10-19-15-11(2)8-13(5-6-16)9-12(15)3/h1,8-9H,5-7,10,16H2,2-3H3,(H,17,18)
InChIKeyRNPNKEFMEVXXHW-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.93
Rot. Bonds6

About 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide

2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide (PubChem CID 54931313) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide
PubChem CID54931313
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1c(C)cc(CCN)cc1C
InChIInChI=1S/C15H20N2O2/c1-4-7-17-14(18)10-19-15-11(2)8-13(5-6-16)9-12(15)3/h1,8-9H,5-7,10,16H2,2-3H3,(H,17,18)
InChIKeyRNPNKEFMEVXXHW-UHFFFAOYSA-N
XLogP0.93
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
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-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-(2-methoxyethyl)acetamide
CID 61485623
2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]-N-prop-2-ynylacetamide
CID 60906076
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide
CID 112620979
2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-N-prop-2-ynylacetamide
CID 79891340
N-prop-2-ynyl-2-(2,4,6-trichlorophenoxy)acetamide
CID 79502063
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
CID 107738952
N-[2-(4-aminophenyl)ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 119548920
2-[4-(aminomethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylpropanamide
CID 60879224
N-(2-amino-2-methylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 119628968
2-[2-(2-aminoethyl)-5-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 61268381
2-(2-methyl-4-sulfamoylphenoxy)-N-prop-2-ynylacetamide
CID 82921954
2-[2-methyl-6-(methylaminomethyl)phenoxy]-N-prop-2-ynylacetamide
CID 112608234

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide (CID 54931313) is 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1c(C)cc(CCN)cc1C.
What is the InChIKey of 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide?
The InChIKey is RNPNKEFMEVXXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-4-7-17-14(18)10-19-15-11(2)8-13(5-6-16)9-12(15)3/h1,8-9H,5-7,10,16H2,2-3H3,(H,17,18).
What are the key properties of 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide?
2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide has a molecular weight of 260.34 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 54931313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).