[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride

C18H25ClN2O2 — CID 45265585

IUPAC[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride
SMILESC#CCNC1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl
InChIInChI=1S/C18H24N2O2.ClH/c1-4-6-12-20(3)18(21)22-15-9-7-14-8-10-17(16(14)13-15)19-11-5-2;/h2,7,9,13,17,19H,4,6,8,10-12H2,1,3H3;1H
InChIKeyXTJHGZGYMGNQDZ-UHFFFAOYSA-N
MW336.86 g/mol
LogP3.55
Rot. Bonds6

About [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride

[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride (PubChem CID 45265585) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Name[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride
PubChem CID45265585
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride
SMILESC#CCNC1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl
InChIInChI=1S/C18H24N2O2.ClH/c1-4-6-12-20(3)18(21)22-15-9-7-14-8-10-17(16(14)13-15)19-11-5-2;/h2,7,9,13,17,19H,4,6,8,10-12H2,1,3H3;1H
InChIKeyXTJHGZGYMGNQDZ-UHFFFAOYSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.55
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

[(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,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
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
[6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride
CID 11045651
[3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
CID 143554102
ethane;(1R)-6-methoxy-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 144639263
[3-(propylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate
CID 143532702
[3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate
CID 10924898
tert-butyl N-methyl-N-[6-[methyl(propyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 11810576

Frequently Asked Questions

What is the IUPAC name of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride?
The IUPAC name of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride (CID 45265585) is [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride.
What is the SMILES notation for [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride?
The canonical SMILES for [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride is C#CCNC1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl.
What is the InChIKey of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride?
The InChIKey is XTJHGZGYMGNQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.ClH/c1-4-6-12-20(3)18(21)22-15-9-7-14-8-10-17(16(14)13-15)19-11-5-2;/h2,7,9,13,17,19H,4,6,8,10-12H2,1,3H3;1H.
What are the key properties of [3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride?
[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride has a molecular weight of 336.86 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 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-butyl-N-methylcarbamate;hydrochloride is sourced from PubChem (CID 45265585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).