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

C17H22N2O2 — CID 143554102

IUPAC[3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
SMILESC#CCNCC1CCc2ccc(OC(=O)N(C)CC)cc21
InChIInChI=1S/C17H22N2O2/c1-4-10-18-12-14-7-6-13-8-9-15(11-16(13)14)21-17(20)19(3)5-2/h1,8-9,11,14,18H,5-7,10,12H2,2-3H3
InChIKeyQCWJDBXAUSAJCW-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.39
Rot. Bonds5

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

[3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate (PubChem CID 143554102) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
PubChem CID143554102
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
SMILESC#CCNCC1CCc2ccc(OC(=O)N(C)CC)cc21
InChIInChI=1S/C17H22N2O2/c1-4-10-18-12-14-7-6-13-8-9-15(11-16(13)14)21-17(20)19(3)5-2/h1,8-9,11,14,18H,5-7,10,12H2,2-3H3
InChIKeyQCWJDBXAUSAJCW-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-hydroxy-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
CID 68829372
2,3-dihydroxybutanedioic acid;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
CID 73033832
2,3-dihydroxybutanedioic acid;[(3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
CID 11625965
[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]-methylazanium chloride
CID 11011533
[(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate
CID 10980623
[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride
CID 45265585
[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate
CID 15908437
methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate
CID 157291818
[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethylcarbamate
CID 11022796
tert-butyl N-methyl-N-[6-[methyl(propyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 11810576
[6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride
CID 11045651
[3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate
CID 10924898

Frequently Asked Questions

What is the IUPAC name of [3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate?
The IUPAC name of [3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate (CID 143554102) is [3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for [3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate?
The canonical SMILES for [3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate is C#CCNCC1CCc2ccc(OC(=O)N(C)CC)cc21.
What is the InChIKey of [3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate?
The InChIKey is QCWJDBXAUSAJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-10-18-12-14-7-6-13-8-9-15(11-16(13)14)21-17(20)19(3)5-2/h1,8-9,11,14,18H,5-7,10,12H2,2-3H3.
What are the key properties of [3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate?
[3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate has a molecular weight of 286.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 143554102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).