[3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate

C16H20N2O2 — CID 10924898

IUPAC[3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate
SMILESC#CC(C)NC1CCc2ccc(OC(=O)N(C)C)cc21
InChIInChI=1S/C16H20N2O2/c1-5-11(2)17-15-9-7-12-6-8-13(10-14(12)15)20-16(19)18(3)4/h1,6,8,10-11,15,17H,7,9H2,2-4H3
InChIKeyYEXUALQIKTXJCT-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.35
Rot. Bonds3

About [3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate

[3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate (PubChem CID 10924898) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate
PubChem CID10924898
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name[3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate
SMILESC#CC(C)NC1CCc2ccc(OC(=O)N(C)C)cc21
InChIInChI=1S/C16H20N2O2/c1-5-11(2)17-15-9-7-12-6-8-13(10-14(12)15)20-16(19)18(3)4/h1,6,8,10-11,15,17H,7,9H2,2-4H3
InChIKeyYEXUALQIKTXJCT-UHFFFAOYSA-N
XLogP2.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate
CID 15908437
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
[(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
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
N-(1,1-dimethoxypropan-2-yl)-6-methoxy-2,3-dihydro-1H-inden-1-amine
CID 79366506
[3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
CID 143554102
(2R)-2-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]propan-1-ol
CID 114986964
[3-(iodoamino)-2,3-dihydro-1H-inden-5-yl] N-methylcarbamate
CID 87814354
[3-(propylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate
CID 143532702

Frequently Asked Questions

What is the IUPAC name of [3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate (CID 10924898) is [3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate is C#CC(C)NC1CCc2ccc(OC(=O)N(C)C)cc21.
What is the InChIKey of [3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate?
The InChIKey is YEXUALQIKTXJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-11(2)17-15-9-7-12-6-8-13(10-14(12)15)20-16(19)18(3)4/h1,6,8,10-11,15,17H,7,9H2,2-4H3.
What are the key properties of [3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate?
[3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate has a molecular weight of 272.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 10924898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).