[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium

C14H22NO+ — CID 6937341

IUPAC[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium
SMILESCC[NH+](CC)C[C@@H]1OCCc2ccccc21
InChIInChI=1S/C14H21NO/c1-3-15(4-2)11-14-13-8-6-5-7-12(13)9-10-16-14/h5-8,14H,3-4,9-11H2,1-2H3/p+1/t14-/m0/s1
InChIKeyCUFMUOINXASFGE-AWEZNQCLSA-O
MW220.34 g/mol
LogP1.23
Rot. Bonds4

About [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium

[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium (PubChem CID 6937341) has the molecular formula C14H22NO+ and a molecular weight of 220.34 g/mol. Its IUPAC name is [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium.

Molecular Properties

Compound Name[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium
PubChem CID6937341
Molecular FormulaC14H22NO+
Molecular Weight220.34 g/mol
Exact Mass220.17
IUPAC Name[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium
SMILESCC[NH+](CC)C[C@@H]1OCCc2ccccc21
InChIInChI=1S/C14H21NO/c1-3-15(4-2)11-14-13-8-6-5-7-12(13)9-10-16-14/h5-8,14H,3-4,9-11H2,1-2H3/p+1/t14-/m0/s1
InChIKeyCUFMUOINXASFGE-AWEZNQCLSA-O
XLogP1.23
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanol
CID 115809555
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
CID 79428811
2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium
CID 2055611
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
CID 45142695
2-(3,4-dihydro-1H-isochromen-1-yl)ethylhydrazine
CID 114984667
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
3-[(3,4-dihydro-1H-isochromen-1-ylmethylamino)methyl]pentan-3-ol
CID 65111268

Frequently Asked Questions

What is the IUPAC name of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium?
The IUPAC name of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium (CID 6937341) is [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium.
What is the SMILES notation for [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium?
The canonical SMILES for [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium is CC[NH+](CC)C[C@@H]1OCCc2ccccc21.
What is the InChIKey of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium?
The InChIKey is CUFMUOINXASFGE-AWEZNQCLSA-O. The full InChI is InChI=1S/C14H21NO/c1-3-15(4-2)11-14-13-8-6-5-7-12(13)9-10-16-14/h5-8,14H,3-4,9-11H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium?
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium has a molecular weight of 220.34 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium is sourced from PubChem (CID 6937341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).