(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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Related Compounds

8-methoxy-3,4-dimethyl-3,4-dihydro-1H-isochromene
CID 14216292
(3R)-3-methyl-3,4-dihydro-1H-isochromen-4-amine
CID 134221167
5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 70349932
5-methoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63820817
5-methoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115058079
4-methoxy-2-methyl-2,3-dihydro-1H-inden-1-ol
CID 79726670
(2R)-2-(2-methoxyphenyl)oxirane
CID 27776035
(2R,3S)-5-methoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 130898771
2-methoxy-6-(3-methyloxiran-2-yl)phenol
CID 130036138
(5-methoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 84620615
5-methoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 63822286
(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-yl)methanamine
CID 83907540

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).