1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride

C16H16Cl3NO3 — CID 12773915

IUPAC1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
SMILESCl.Oc1cc2c(cc1O)C(COc1ccc(Cl)c(Cl)c1)NCC2
InChIInChI=1S/C16H15Cl2NO3.ClH/c17-12-2-1-10(6-13(12)18)22-8-14-11-7-16(21)15(20)5-9(11)3-4-19-14;/h1-2,5-7,14,19-21H,3-4,8H2;1H
InChIKeyRHCYUXKMSMBEBO-UHFFFAOYSA-N
MW376.67 g/mol
LogP4.09
Rot. Bonds3

About 1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride

1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride (PubChem CID 12773915) has the molecular formula C16H16Cl3NO3 and a molecular weight of 376.67 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
PubChem CID12773915
Molecular FormulaC16H16Cl3NO3
Molecular Weight376.67 g/mol
Exact Mass375.02
IUPAC Name1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
SMILESCl.Oc1cc2c(cc1O)C(COc1ccc(Cl)c(Cl)c1)NCC2
InChIInChI=1S/C16H15Cl2NO3.ClH/c17-12-2-1-10(6-13(12)18)22-8-14-11-7-16(21)15(20)5-9(11)3-4-19-14;/h1-2,5-7,14,19-21H,3-4,8H2;1H
InChIKeyRHCYUXKMSMBEBO-UHFFFAOYSA-N
XLogP4.09
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.67
LogP ≤ 54.09
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 1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
The IUPAC name of 1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride (CID 12773915) is 1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride.
What is the SMILES notation for 1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
The canonical SMILES for 1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride is Cl.Oc1cc2c(cc1O)C(COc1ccc(Cl)c(Cl)c1)NCC2.
What is the InChIKey of 1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
The InChIKey is RHCYUXKMSMBEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3.ClH/c17-12-2-1-10(6-13(12)18)22-8-14-11-7-16(21)15(20)5-9(11)3-4-19-14;/h1-2,5-7,14,19-21H,3-4,8H2;1H.
What are the key properties of 1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride has a molecular weight of 376.67 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride is sourced from PubChem (CID 12773915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).