2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium

C13H17N2O+ — CID 2055611

IUPAC2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium
SMILESN#CCC[NH2+]C[C@@H]1OCCc2ccccc21
InChIInChI=1S/C13H16N2O/c14-7-3-8-15-10-13-12-5-2-1-4-11(12)6-9-16-13/h1-2,4-5,13,15H,3,6,8-10H2/p+1/t13-/m0/s1
InChIKeyQKGMGTWUQWSKBN-ZDUSSCGKSA-O
MW217.29 g/mol
LogP0.78
Rot. Bonds4

About 2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium

2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium (PubChem CID 2055611) has the molecular formula C13H17N2O+ and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium.

Molecular Properties

Compound Name2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium
PubChem CID2055611
Molecular FormulaC13H17N2O+
Molecular Weight217.29 g/mol
Exact Mass217.13
IUPAC Name2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium
SMILESN#CCC[NH2+]C[C@@H]1OCCc2ccccc21
InChIInChI=1S/C13H16N2O/c14-7-3-8-15-10-13-12-5-2-1-4-11(12)6-9-16-13/h1-2,4-5,13,15H,3,6,8-10H2/p+1/t13-/m0/s1
InChIKeyQKGMGTWUQWSKBN-ZDUSSCGKSA-O
XLogP0.78
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium
CID 5220641
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium
CID 6937341
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 7352957
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium
CID 6944476
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
2-(3,4-dihydro-1H-isochromen-1-yl)ethylhydrazine
CID 114984667
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanenitrile
CID 10848103
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 114983702
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium?
The IUPAC name of 2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium (CID 2055611) is 2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium.
What is the SMILES notation for 2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium?
The canonical SMILES for 2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium is N#CCC[NH2+]C[C@@H]1OCCc2ccccc21.
What is the InChIKey of 2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium?
The InChIKey is QKGMGTWUQWSKBN-ZDUSSCGKSA-O. The full InChI is InChI=1S/C13H16N2O/c14-7-3-8-15-10-13-12-5-2-1-4-11(12)6-9-16-13/h1-2,4-5,13,15H,3,6,8-10H2/p+1/t13-/m0/s1.
What are the key properties of 2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium?
2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium has a molecular weight of 217.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium is sourced from PubChem (CID 2055611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).