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

C19H30ClNO2 — CID 45261288

IUPAC(1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN(C)C.Cl
InChIInChI=1S/C19H29NO2.ClH/c1-13-9-10-15-16(19(13)21)11-17(14-7-5-4-6-8-14)22-18(15)12-20(2)3;/h9-10,14,17-18,21H,4-8,11-12H2,1-3H3;1H/t17-,18-;/m0./s1
InChIKeySEOYCSNVVWWAHM-APTPAJQOSA-N
MW339.91 g/mol
LogP4.25
Rot. Bonds3

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

(1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (PubChem CID 45261288) has the molecular formula C19H30ClNO2 and a molecular weight of 339.91 g/mol. Its IUPAC name is (1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.

Molecular Properties

Compound Name(1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
PubChem CID45261288
Molecular FormulaC19H30ClNO2
Molecular Weight339.91 g/mol
Exact Mass339.20
IUPAC Name(1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN(C)C.Cl
InChIInChI=1S/C19H29NO2.ClH/c1-13-9-10-15-16(19(13)21)11-17(14-7-5-4-6-8-14)22-18(15)12-20(2)3;/h9-10,14,17-18,21H,4-8,11-12H2,1-3H3;1H/t17-,18-;/m0./s1
InChIKeySEOYCSNVVWWAHM-APTPAJQOSA-N
XLogP4.25
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.91
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The IUPAC name of (1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (CID 45261288) is (1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.
What is the SMILES notation for (1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The canonical SMILES for (1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN(C)C.Cl.
What is the InChIKey of (1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The InChIKey is SEOYCSNVVWWAHM-APTPAJQOSA-N. The full InChI is InChI=1S/C19H29NO2.ClH/c1-13-9-10-15-16(19(13)21)11-17(14-7-5-4-6-8-14)22-18(15)12-20(2)3;/h9-10,14,17-18,21H,4-8,11-12H2,1-3H3;1H/t17-,18-;/m0./s1.
What are the key properties of (1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
(1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride has a molecular weight of 339.91 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is sourced from PubChem (CID 45261288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).