[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate

C16H20N2O2 — CID 11034220

IUPAC[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate
SMILESC#CCNC1CCc2cccc(OC(=O)N(C)CC)c21
InChIInChI=1S/C16H20N2O2/c1-4-11-17-13-10-9-12-7-6-8-14(15(12)13)20-16(19)18(3)5-2/h1,6-8,13,17H,5,9-11H2,2-3H3
InChIKeyCPURZAVPYKEGDF-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.35
Rot. Bonds4

About [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate

[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate (PubChem CID 11034220) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate
PubChem CID11034220
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate
SMILESC#CCNC1CCc2cccc(OC(=O)N(C)CC)c21
InChIInChI=1S/C16H20N2O2/c1-4-11-17-13-10-9-12-7-6-8-14(15(12)13)20-16(19)18(3)5-2/h1,6-8,13,17H,5,9-11H2,2-3H3
InChIKeyCPURZAVPYKEGDF-UHFFFAOYSA-N
XLogP2.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate?
The IUPAC name of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate (CID 11034220) is [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate?
The canonical SMILES for [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate is C#CCNC1CCc2cccc(OC(=O)N(C)CC)c21.
What is the InChIKey of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate?
The InChIKey is CPURZAVPYKEGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-11-17-13-10-9-12-7-6-8-14(15(12)13)20-16(19)18(3)5-2/h1,6-8,13,17H,5,9-11H2,2-3H3.
What are the key properties of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate?
[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate has a molecular weight of 272.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-yl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 11034220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).