(1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile

C13H16N2O — CID 134218408

IUPAC(1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile
SMILESCNCC[C@@H]1OCCc2c(C#N)cccc21
InChIInChI=1S/C13H16N2O/c1-15-7-5-13-12-4-2-3-10(9-14)11(12)6-8-16-13/h2-4,13,15H,5-8H2,1H3/t13-/m0/s1
InChIKeyUBXPNPPRVHFNDC-ZDUSSCGKSA-N
MW216.28 g/mol
LogP1.78
Rot. Bonds3

About (1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile

(1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile (PubChem CID 134218408) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile.

Molecular Properties

Compound Name(1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile
PubChem CID134218408
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile
SMILESCNCC[C@@H]1OCCc2c(C#N)cccc21
InChIInChI=1S/C13H16N2O/c1-15-7-5-13-12-4-2-3-10(9-14)11(12)6-8-16-13/h2-4,13,15H,5-8H2,1H3/t13-/m0/s1
InChIKeyUBXPNPPRVHFNDC-ZDUSSCGKSA-N
XLogP1.78
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile?
The IUPAC name of (1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile (CID 134218408) is (1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile.
What is the SMILES notation for (1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile?
The canonical SMILES for (1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile is CNCC[C@@H]1OCCc2c(C#N)cccc21.
What is the InChIKey of (1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile?
The InChIKey is UBXPNPPRVHFNDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N2O/c1-15-7-5-13-12-4-2-3-10(9-14)11(12)6-8-16-13/h2-4,13,15H,5-8H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile?
(1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile is sourced from PubChem (CID 134218408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).