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

C17H22N2O2 — CID 10860262

IUPAC[(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate
SMILESC#CCN[C@H]1CCc2ccc(OC(=O)N(C)CCC)cc21
InChIInChI=1S/C17H22N2O2/c1-4-10-18-16-9-7-13-6-8-14(12-15(13)16)21-17(20)19(3)11-5-2/h1,6,8,12,16,18H,5,7,9-11H2,2-3H3/t16-/m0/s1
InChIKeyBWNGRRJLFYHENY-INIZCTEOSA-N
MW286.38 g/mol
LogP2.74
Rot. Bonds5

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

[(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate (PubChem CID 10860262) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate.

Molecular Properties

Compound Name[(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate
PubChem CID10860262
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate
SMILESC#CCN[C@H]1CCc2ccc(OC(=O)N(C)CCC)cc21
InChIInChI=1S/C17H22N2O2/c1-4-10-18-16-9-7-13-6-8-14(12-15(13)16)21-17(20)19(3)11-5-2/h1,6,8,12,16,18H,5,7,9-11H2,2-3H3/t16-/m0/s1
InChIKeyBWNGRRJLFYHENY-INIZCTEOSA-N
XLogP2.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.74
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 [(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate?
The IUPAC name of [(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate (CID 10860262) is [(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate.
What is the SMILES notation for [(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate?
The canonical SMILES for [(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate is C#CCN[C@H]1CCc2ccc(OC(=O)N(C)CCC)cc21.
What is the InChIKey of [(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate?
The InChIKey is BWNGRRJLFYHENY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-10-18-16-9-7-13-6-8-14(12-15(13)16)21-17(20)19(3)11-5-2/h1,6,8,12,16,18H,5,7,9-11H2,2-3H3/t16-/m0/s1.
What are the key properties of [(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate?
[(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate has a molecular weight of 286.38 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-methyl-N-propylcarbamate is sourced from PubChem (CID 10860262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).