(1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride

C20H32ClNO2 — CID 45261392

IUPAC(1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCCCNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O.Cl
InChIInChI=1S/C20H31NO2.ClH/c1-3-11-21-13-19-16-10-9-14(2)20(22)17(16)12-18(23-19)15-7-5-4-6-8-15;/h9-10,15,18-19,21-22H,3-8,11-13H2,1-2H3;1H/t18-,19-;/m0./s1
InChIKeyMPIJKUZSDZWJDR-HLRBRJAUSA-N
MW353.93 g/mol
LogP4.68
Rot. Bonds5

About (1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride

(1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (PubChem CID 45261392) has the molecular formula C20H32ClNO2 and a molecular weight of 353.93 g/mol. Its IUPAC name is (1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.

Molecular Properties

Compound Name(1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
PubChem CID45261392
Molecular FormulaC20H32ClNO2
Molecular Weight353.93 g/mol
Exact Mass353.21
IUPAC Name(1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCCCNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O.Cl
InChIInChI=1S/C20H31NO2.ClH/c1-3-11-21-13-19-16-10-9-14(2)20(22)17(16)12-18(23-19)15-7-5-4-6-8-15;/h9-10,15,18-19,21-22H,3-8,11-13H2,1-2H3;1H/t18-,19-;/m0./s1
InChIKeyMPIJKUZSDZWJDR-HLRBRJAUSA-N
XLogP4.68
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.93
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The IUPAC name of (1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (CID 45261392) is (1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.
What is the SMILES notation for (1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The canonical SMILES for (1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is CCCNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O.Cl.
What is the InChIKey of (1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The InChIKey is MPIJKUZSDZWJDR-HLRBRJAUSA-N. The full InChI is InChI=1S/C20H31NO2.ClH/c1-3-11-21-13-19-16-10-9-14(2)20(22)17(16)12-18(23-19)15-7-5-4-6-8-15;/h9-10,15,18-19,21-22H,3-8,11-13H2,1-2H3;1H/t18-,19-;/m0./s1.
What are the key properties of (1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
(1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride has a molecular weight of 353.93 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-cyclohexyl-6-methyl-1-(propylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is sourced from PubChem (CID 45261392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).