(1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride

C23H24ClNO3 — CID 67676397

IUPAC(1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
SMILESCl.Oc1ccc2c(c1O)C[C@@H](c1ccccc1)O[C@H]2CNCc1ccccc1
InChIInChI=1S/C23H23NO3.ClH/c25-20-12-11-18-19(23(20)26)13-21(17-9-5-2-6-10-17)27-22(18)15-24-14-16-7-3-1-4-8-16;/h1-12,21-22,24-26H,13-15H2;1H/t21-,22-;/m0./s1
InChIKeyBTTRRRAZMOPMIY-VROPFNGYSA-N
MW397.90 g/mol
LogP4.66
Rot. Bonds5

About (1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride

(1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride (PubChem CID 67676397) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is (1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride.

Molecular Properties

Compound Name(1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
PubChem CID67676397
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name(1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
SMILESCl.Oc1ccc2c(c1O)C[C@@H](c1ccccc1)O[C@H]2CNCc1ccccc1
InChIInChI=1S/C23H23NO3.ClH/c25-20-12-11-18-19(23(20)26)13-21(17-9-5-2-6-10-17)27-22(18)15-24-14-16-7-3-1-4-8-16;/h1-12,21-22,24-26H,13-15H2;1H/t21-,22-;/m0./s1
InChIKeyBTTRRRAZMOPMIY-VROPFNGYSA-N
XLogP4.66
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride?
The IUPAC name of (1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride (CID 67676397) is (1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride.
What is the SMILES notation for (1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride?
The canonical SMILES for (1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride is Cl.Oc1ccc2c(c1O)C[C@@H](c1ccccc1)O[C@H]2CNCc1ccccc1.
What is the InChIKey of (1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride?
The InChIKey is BTTRRRAZMOPMIY-VROPFNGYSA-N. The full InChI is InChI=1S/C23H23NO3.ClH/c25-20-12-11-18-19(23(20)26)13-21(17-9-5-2-6-10-17)27-22(18)15-24-14-16-7-3-1-4-8-16;/h1-12,21-22,24-26H,13-15H2;1H/t21-,22-;/m0./s1.
What are the key properties of (1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride?
(1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride has a molecular weight of 397.90 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-[(benzylamino)methyl]-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride is sourced from PubChem (CID 67676397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).