3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium

C14H20NO+ — CID 5220641

IUPAC3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[NH2+]CC1OCCc2ccccc21
InChIInChI=1S/C14H19NO/c1-11(2)9-15-10-14-13-6-4-3-5-12(13)7-8-16-14/h3-6,14-15H,1,7-10H2,2H3/p+1
InChIKeyGTSIPQNNVZDQNP-UHFFFAOYSA-O
MW218.32 g/mol
LogP1.44
Rot. Bonds4

About 3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium

3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium (PubChem CID 5220641) has the molecular formula C14H20NO+ and a molecular weight of 218.32 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium
PubChem CID5220641
Molecular FormulaC14H20NO+
Molecular Weight218.32 g/mol
Exact Mass218.15
IUPAC Name3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[NH2+]CC1OCCc2ccccc21
InChIInChI=1S/C14H19NO/c1-11(2)9-15-10-14-13-6-4-3-5-12(13)7-8-16-14/h3-6,14-15H,1,7-10H2,2H3/p+1
InChIKeyGTSIPQNNVZDQNP-UHFFFAOYSA-O
XLogP1.44
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]azanium
CID 2055611
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 7352957
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
CID 105112573
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
CID 79428811
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium
CID 6937341
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine
CID 105162904
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium?
The IUPAC name of 3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium (CID 5220641) is 3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium?
The canonical SMILES for 3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium is C=C(C)C[NH2+]CC1OCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium?
The InChIKey is GTSIPQNNVZDQNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19NO/c1-11(2)9-15-10-14-13-6-4-3-5-12(13)7-8-16-14/h3-6,14-15H,1,7-10H2,2H3/p+1.
What are the key properties of 3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium?
3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium has a molecular weight of 218.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-1-ylmethyl(2-methylprop-2-enyl)azanium is sourced from PubChem (CID 5220641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).