1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride

C21H20ClN — CID 3024607

IUPAC1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.c1ccc(C2c3ccccc3CCN2c2ccccc2)cc1
InChIInChI=1S/C21H19N.ClH/c1-3-10-18(11-4-1)21-20-14-8-7-9-17(20)15-16-22(21)19-12-5-2-6-13-19;/h1-14,21H,15-16H2;1H
InChIKeyPDCAYAYVUCARHB-UHFFFAOYSA-N
MW321.85 g/mol
LogP5.26
Rot. Bonds2

About 1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride

1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 3024607) has the molecular formula C21H20ClN and a molecular weight of 321.85 g/mol. Its IUPAC name is 1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID3024607
Molecular FormulaC21H20ClN
Molecular Weight321.85 g/mol
Exact Mass321.13
IUPAC Name1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.c1ccc(C2c3ccccc3CCN2c2ccccc2)cc1
InChIInChI=1S/C21H19N.ClH/c1-3-10-18(11-4-1)21-20-14-8-7-9-17(20)15-16-22(21)19-12-5-2-6-13-19;/h1-14,21H,15-16H2;1H
InChIKeyPDCAYAYVUCARHB-UHFFFAOYSA-N
XLogP5.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.85
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 3024607) is 1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride is Cl.c1ccc(C2c3ccccc3CCN2c2ccccc2)cc1.
What is the InChIKey of 1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is PDCAYAYVUCARHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N.ClH/c1-3-10-18(11-4-1)21-20-14-8-7-9-17(20)15-16-22(21)19-12-5-2-6-13-19;/h1-14,21H,15-16H2;1H.
What are the key properties of 1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 321.85 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 3024607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).