2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide

C14H16N2O3 — CID 60720092

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O3/c1-3-6-15-14(17)10(2)16-8-11-4-5-12-13(7-11)19-9-18-12/h1,4-5,7,10,16H,6,8-9H2,2H3,(H,15,17)
InChIKeyGYZXEUDNMNKYEZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.64
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide (PubChem CID 60720092) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide
PubChem CID60720092
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O3/c1-3-6-15-14(17)10(2)16-8-11-4-5-12-13(7-11)19-9-18-12/h1,4-5,7,10,16H,6,8-9H2,2H3,(H,15,17)
InChIKeyGYZXEUDNMNKYEZ-UHFFFAOYSA-N
XLogP0.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
CID 9098192
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide
CID 4845099
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide
CID 2485208
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide
CID 18109939
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid
CID 18774706
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 8640135
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide (CID 60720092) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide?
The InChIKey is GYZXEUDNMNKYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-6-15-14(17)10(2)16-8-11-4-5-12-13(7-11)19-9-18-12/h1,4-5,7,10,16H,6,8-9H2,2H3,(H,15,17).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide has a molecular weight of 260.29 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 60720092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).