methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate

C17H24N2O3 — CID 157291818

IUPACmethane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate
SMILESC.C#CCNC1CCc2ccc(OC(=O)N(CC)CO)cc21
InChIInChI=1S/C16H20N2O3.CH4/c1-3-9-17-15-8-6-12-5-7-13(10-14(12)15)21-16(20)18(4-2)11-19;/h1,5,7,10,15,17,19H,4,6,8-9,11H2,2H3;1H4
InChIKeyBAWZKGIRFIUCGP-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.30
Rot. Bonds5

About methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate

methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate (PubChem CID 157291818) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate.

Molecular Properties

Compound Namemethane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate
PubChem CID157291818
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate
SMILESC.C#CCNC1CCc2ccc(OC(=O)N(CC)CO)cc21
InChIInChI=1S/C16H20N2O3.CH4/c1-3-9-17-15-8-6-12-5-7-13(10-14(12)15)21-16(20)18(4-2)11-19;/h1,5,7,10,15,17,19H,4,6,8-9,11H2,2H3;1H4
InChIKeyBAWZKGIRFIUCGP-UHFFFAOYSA-N
XLogP2.30
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(propylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate
CID 143532702
[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate
CID 15908437
[(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate
CID 10980623
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
[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-ethylcarbamate
CID 11022796
ethane;(1R)-6-methoxy-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 144639263
[3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
CID 143554102
methyl N-[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
CID 87815510
[3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate
CID 10924898
5-methoxy-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 130014165

Frequently Asked Questions

What is the IUPAC name of methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate?
The IUPAC name of methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate (CID 157291818) is methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate.
What is the SMILES notation for methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate?
The canonical SMILES for methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate is C.C#CCNC1CCc2ccc(OC(=O)N(CC)CO)cc21.
What is the InChIKey of methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate?
The InChIKey is BAWZKGIRFIUCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3.CH4/c1-3-9-17-15-8-6-12-5-7-13(10-14(12)15)21-16(20)18(4-2)11-19;/h1,5,7,10,15,17,19H,4,6,8-9,11H2,2H3;1H4.
What are the key properties of methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate?
methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate has a molecular weight of 304.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate is sourced from PubChem (CID 157291818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).