1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline

C15H19N — CID 131999426

IUPAC1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline
SMILESCC/C=C\C1=NCC(C)(C)c2ccccc21
InChIInChI=1S/C15H19N/c1-4-5-10-14-12-8-6-7-9-13(12)15(2,3)11-16-14/h5-10H,4,11H2,1-3H3/b10-5-
InChIKeyWWFJGOWPCHJDHE-YHYXMXQVSA-N
MW213.32 g/mol
LogP3.73
Rot. Bonds2

About 1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline

1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline (PubChem CID 131999426) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline.

Molecular Properties

Compound Name1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline
PubChem CID131999426
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline
SMILESCC/C=C\C1=NCC(C)(C)c2ccccc21
InChIInChI=1S/C15H19N/c1-4-5-10-14-12-8-6-7-9-13(12)15(2,3)11-16-14/h5-10H,4,11H2,1-3H3/b10-5-
InChIKeyWWFJGOWPCHJDHE-YHYXMXQVSA-N
XLogP3.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline?
The IUPAC name of 1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline (CID 131999426) is 1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline.
What is the SMILES notation for 1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline?
The canonical SMILES for 1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline is CC/C=C\C1=NCC(C)(C)c2ccccc21.
What is the InChIKey of 1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline?
The InChIKey is WWFJGOWPCHJDHE-YHYXMXQVSA-N. The full InChI is InChI=1S/C15H19N/c1-4-5-10-14-12-8-6-7-9-13(12)15(2,3)11-16-14/h5-10H,4,11H2,1-3H3/b10-5-.
What are the key properties of 1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline?
1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline has a molecular weight of 213.32 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline is sourced from PubChem (CID 131999426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).