1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine

C15H19NO — CID 105077265

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)C1OCCc2ccccc21
InChIInChI=1S/C15H19NO/c1-3-7-14(16-4-2)15-13-9-6-5-8-12(13)10-11-17-15/h1,5-6,8-9,14-16H,4,7,10-11H2,2H3
InChIKeyVCTXSBXUAXAWAS-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.30
Rot. Bonds4

About 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine

1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine (PubChem CID 105077265) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine
PubChem CID105077265
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)C1OCCc2ccccc21
InChIInChI=1S/C15H19NO/c1-3-7-14(16-4-2)15-13-9-6-5-8-12(13)10-11-17-15/h1,5-6,8-9,14-16H,4,7,10-11H2,2H3
InChIKeyVCTXSBXUAXAWAS-UHFFFAOYSA-N
XLogP2.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-2-ethoxy-N-ethylethanamine
CID 105165027
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylethanamine
CID 12536020
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbut-3-yn-1-amine
CID 114978077
N-[cyclopentyl(3,4-dihydro-1H-isochromen-1-yl)methyl]ethanamine
CID 105080766
1-(3,4-dihydro-1H-isochromen-1-yl)hex-5-ynylhydrazine
CID 105333523
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 105171449
(1R)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]propan-1-amine
CID 919561
1-(3,4-dihydro-1H-isochromen-1-yl)propan-1-amine
CID 546897
1-(3,4-dihydro-1H-isochromen-1-yl)pentylhydrazine
CID 105293861
N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine
CID 105118645
[1-(3,4-dihydro-1H-isochromen-1-yl)-2-ethoxyethyl]hydrazine
CID 105321323
1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine
CID 105162904

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine (CID 105077265) is 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine is C#CCC(NCC)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine?
The InChIKey is VCTXSBXUAXAWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-3-7-14(16-4-2)15-13-9-6-5-8-12(13)10-11-17-15/h1,5-6,8-9,14-16H,4,7,10-11H2,2H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine?
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine has a molecular weight of 229.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine is sourced from PubChem (CID 105077265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).