(2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine

C20H26N2O2 — CID 134324067

IUPAC(2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine
SMILESCC(C)C[C@H](N)COc1ccc2c(c1)C(C)(C)Oc1cnccc1-2
InChIInChI=1S/C20H26N2O2/c1-13(2)9-14(21)12-23-15-5-6-16-17-7-8-22-11-19(17)24-20(3,4)18(16)10-15/h5-8,10-11,13-14H,9,12,21H2,1-4H3/t14-/m0/s1
InChIKeyQKNQCHIKYGRQGC-AWEZNQCLSA-N
MW326.44 g/mol
LogP4.13
Rot. Bonds5

About (2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine

(2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine (PubChem CID 134324067) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine
PubChem CID134324067
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine
SMILESCC(C)C[C@H](N)COc1ccc2c(c1)C(C)(C)Oc1cnccc1-2
InChIInChI=1S/C20H26N2O2/c1-13(2)9-14(21)12-23-15-5-6-16-17-7-8-22-11-19(17)24-20(3,4)18(16)10-15/h5-8,10-11,13-14H,9,12,21H2,1-4H3/t14-/m0/s1
InChIKeyQKNQCHIKYGRQGC-AWEZNQCLSA-N
XLogP4.13
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine?
The IUPAC name of (2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine (CID 134324067) is (2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine.
What is the SMILES notation for (2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine?
The canonical SMILES for (2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine is CC(C)C[C@H](N)COc1ccc2c(c1)C(C)(C)Oc1cnccc1-2.
What is the InChIKey of (2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine?
The InChIKey is QKNQCHIKYGRQGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-13(2)9-14(21)12-23-15-5-6-16-17-7-8-22-11-19(17)24-20(3,4)18(16)10-15/h5-8,10-11,13-14H,9,12,21H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine?
(2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine has a molecular weight of 326.44 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6,6-dimethylisochromeno[3,4-c]pyridin-8-yl)oxy-4-methylpentan-2-amine is sourced from PubChem (CID 134324067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).