6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride

C21H24ClNO — CID 22158294

IUPAC6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride
SMILESCCCCOc1ccc2c(c1)CCN=C2/C=C/c1ccccc1.Cl
InChIInChI=1S/C21H23NO.ClH/c1-2-3-15-23-19-10-11-20-18(16-19)13-14-22-21(20)12-9-17-7-5-4-6-8-17;/h4-12,16H,2-3,13-15H2,1H3;1H/b12-9+;
InChIKeyZFZBCUBYCUGPNX-NBYYMMLRSA-N
MW341.88 g/mol
LogP5.35
Rot. Bonds6

About 6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride

6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride (PubChem CID 22158294) has the molecular formula C21H24ClNO and a molecular weight of 341.88 g/mol. Its IUPAC name is 6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride
PubChem CID22158294
Molecular FormulaC21H24ClNO
Molecular Weight341.88 g/mol
Exact Mass341.15
IUPAC Name6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride
SMILESCCCCOc1ccc2c(c1)CCN=C2/C=C/c1ccccc1.Cl
InChIInChI=1S/C21H23NO.ClH/c1-2-3-15-23-19-10-11-20-18(16-19)13-14-22-21(20)12-9-17-7-5-4-6-8-17;/h4-12,16H,2-3,13-15H2,1H3;1H/b12-9+;
InChIKeyZFZBCUBYCUGPNX-NBYYMMLRSA-N
XLogP5.35
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.88
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride?
The IUPAC name of 6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride (CID 22158294) is 6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride.
What is the SMILES notation for 6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride?
The canonical SMILES for 6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride is CCCCOc1ccc2c(c1)CCN=C2/C=C/c1ccccc1.Cl.
What is the InChIKey of 6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride?
The InChIKey is ZFZBCUBYCUGPNX-NBYYMMLRSA-N. The full InChI is InChI=1S/C21H23NO.ClH/c1-2-3-15-23-19-10-11-20-18(16-19)13-14-22-21(20)12-9-17-7-5-4-6-8-17;/h4-12,16H,2-3,13-15H2,1H3;1H/b12-9+;.
What are the key properties of 6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride?
6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride has a molecular weight of 341.88 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride is sourced from PubChem (CID 22158294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).