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

C18H28BrNO2 — CID 45261271

IUPAC(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide
SMILESBr.CNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O
InChIInChI=1S/C18H27NO2.BrH/c1-12-8-9-14-15(18(12)20)10-16(21-17(14)11-19-2)13-6-4-3-5-7-13;/h8-9,13,16-17,19-20H,3-7,10-11H2,1-2H3;1H/t16-,17-;/m0./s1
InChIKeyUQPIOYXUOSJYAD-QJHJCNPRSA-N
MW370.33 g/mol
LogP4.06
Rot. Bonds3

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

(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide (PubChem CID 45261271) has the molecular formula C18H28BrNO2 and a molecular weight of 370.33 g/mol. Its IUPAC name is (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide.

Molecular Properties

Compound Name(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide
PubChem CID45261271
Molecular FormulaC18H28BrNO2
Molecular Weight370.33 g/mol
Exact Mass369.13
IUPAC Name(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide
SMILESBr.CNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O
InChIInChI=1S/C18H27NO2.BrH/c1-12-8-9-14-15(18(12)20)10-16(21-17(14)11-19-2)13-6-4-3-5-7-13;/h8-9,13,16-17,19-20H,3-7,10-11H2,1-2H3;1H/t16-,17-;/m0./s1
InChIKeyUQPIOYXUOSJYAD-QJHJCNPRSA-N
XLogP4.06
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide?
The IUPAC name of (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide (CID 45261271) is (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide.
What is the SMILES notation for (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide?
The canonical SMILES for (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide is Br.CNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O.
What is the InChIKey of (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide?
The InChIKey is UQPIOYXUOSJYAD-QJHJCNPRSA-N. The full InChI is InChI=1S/C18H27NO2.BrH/c1-12-8-9-14-15(18(12)20)10-16(21-17(14)11-19-2)13-6-4-3-5-7-13;/h8-9,13,16-17,19-20H,3-7,10-11H2,1-2H3;1H/t16-,17-;/m0./s1.
What are the key properties of (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide?
(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide has a molecular weight of 370.33 g/mol, XLogP of 4.06, 3 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-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol;hydrobromide is sourced from PubChem (CID 45261271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).