2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C25H24Cl3N — CID 134133632

IUPAC2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.Clc1ccc(C(=CCCN2CCc3ccccc3C2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23Cl2N.ClH/c26-23-11-7-20(8-12-23)25(21-9-13-24(27)14-10-21)6-3-16-28-17-15-19-4-1-2-5-22(19)18-28;/h1-2,4-14H,3,15-18H2;1H
InChIKeySMTSKYFAMLVTLI-UHFFFAOYSA-N
MW444.83 g/mol
LogP7.30
Rot. Bonds5

About 2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 134133632) has the molecular formula C25H24Cl3N and a molecular weight of 444.83 g/mol. Its IUPAC name is 2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID134133632
Molecular FormulaC25H24Cl3N
Molecular Weight444.83 g/mol
Exact Mass443.10
IUPAC Name2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.Clc1ccc(C(=CCCN2CCc3ccccc3C2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23Cl2N.ClH/c26-23-11-7-20(8-12-23)25(21-9-13-24(27)14-10-21)6-3-16-28-17-15-19-4-1-2-5-22(19)18-28;/h1-2,4-14H,3,15-18H2;1H
InChIKeySMTSKYFAMLVTLI-UHFFFAOYSA-N
XLogP7.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.83
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Meclizine
CID 4034
Chlorcyclizine Hydrochloride
CID 62413
Buclizine Hydrochloride
CID 65463
Meclozine Dihydrochloride
CID 64713
Meclizine Hydrochloride
CID 173612
Meclizine Monohydrochloride
CID 92303
Clocinizine
CID 5375618
6-(4-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline;HBr
CID 13646438
1-benzyl-4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazine
CID 10782419
(6S,10bR)-6-(4-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 13646442
(6S,10bR)-9-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 13903120
(10bS)-6-(4-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 45265727

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 134133632) is 2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is Cl.Clc1ccc(C(=CCCN2CCc3ccccc3C2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is SMTSKYFAMLVTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N.ClH/c26-23-11-7-20(8-12-23)25(21-9-13-24(27)14-10-21)6-3-16-28-17-15-19-4-1-2-5-22(19)18-28;/h1-2,4-14H,3,15-18H2;1H.
What are the key properties of 2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 444.83 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(4-chlorophenyl)but-3-enyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 134133632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).