(3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride

C11H16ClNO2 — CID 160629931

IUPAC(3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
SMILESCOc1cccc2c1CO[C@H](C)[C@H]2N.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-7-11(12)8-4-3-5-10(13-2)9(8)6-14-7;/h3-5,7,11H,6,12H2,1-2H3;1H/t7-,11-;/m1./s1
InChIKeyZBEQXNRIIODIEG-RGVFRNKHSA-N
MW229.71 g/mol
LogP2.04
Rot. Bonds1

About (3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride

(3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride (PubChem CID 160629931) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is (3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
PubChem CID160629931
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name(3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
SMILESCOc1cccc2c1CO[C@H](C)[C@H]2N.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-7-11(12)8-4-3-5-10(13-2)9(8)6-14-7;/h3-5,7,11H,6,12H2,1-2H3;1H/t7-,11-;/m1./s1
InChIKeyZBEQXNRIIODIEG-RGVFRNKHSA-N
XLogP2.04
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The IUPAC name of (3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride (CID 160629931) is (3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride.
What is the SMILES notation for (3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The canonical SMILES for (3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride is COc1cccc2c1CO[C@H](C)[C@H]2N.Cl.
What is the InChIKey of (3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The InChIKey is ZBEQXNRIIODIEG-RGVFRNKHSA-N. The full InChI is InChI=1S/C11H15NO2.ClH/c1-7-11(12)8-4-3-5-10(13-2)9(8)6-14-7;/h3-5,7,11H,6,12H2,1-2H3;1H/t7-,11-;/m1./s1.
What are the key properties of (3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
(3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride has a molecular weight of 229.71 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride is sourced from PubChem (CID 160629931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).