[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate

C15H18N2O2 — CID 11022796

IUPAC[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate
SMILESC#CCNC1CCc2ccc(OC(=O)NCC)cc21
InChIInChI=1S/C15H18N2O2/c1-3-9-17-14-8-6-11-5-7-12(10-13(11)14)19-15(18)16-4-2/h1,5,7,10,14,17H,4,6,8-9H2,2H3,(H,16,18)
InChIKeyDTDDAECOCAIMMO-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.01
Rot. Bonds4

About [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate

[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate (PubChem CID 11022796) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate
PubChem CID11022796
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate
SMILESC#CCNC1CCc2ccc(OC(=O)NCC)cc21
InChIInChI=1S/C15H18N2O2/c1-3-9-17-14-8-6-11-5-7-12(10-13(11)14)19-15(18)16-4-2/h1,5,7,10,14,17H,4,6,8-9H2,2H3,(H,16,18)
InChIKeyDTDDAECOCAIMMO-UHFFFAOYSA-N
XLogP2.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
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-5-yl] N-ethylcarbamate?
The IUPAC name of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate (CID 11022796) is [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate.
What is the SMILES notation for [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate?
The canonical SMILES for [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate is C#CCNC1CCc2ccc(OC(=O)NCC)cc21.
What is the InChIKey of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate?
The InChIKey is DTDDAECOCAIMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-9-17-14-8-6-11-5-7-12(10-13(11)14)19-15(18)16-4-2/h1,5,7,10,14,17H,4,6,8-9H2,2H3,(H,16,18).
What are the key properties of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate?
[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate has a molecular weight of 258.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 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-5-yl] N-ethylcarbamate is sourced from PubChem (CID 11022796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).