4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline

C14H17N — CID 155931583

IUPAC4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline
SMILESC=CCCC1CN=C(C)c2ccccc21
InChIInChI=1S/C14H17N/c1-3-4-7-12-10-15-11(2)13-8-5-6-9-14(12)13/h3,5-6,8-9,12H,1,4,7,10H2,2H3
InChIKeyKLJJREPQGGSVJM-UHFFFAOYSA-N
MW199.30 g/mol
LogP3.56
Rot. Bonds3

About 4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline

4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline (PubChem CID 155931583) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline
PubChem CID155931583
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline
SMILESC=CCCC1CN=C(C)c2ccccc21
InChIInChI=1S/C14H17N/c1-3-4-7-12-10-15-11(2)13-8-5-6-9-14(12)13/h3,5-6,8-9,12H,1,4,7,10H2,2H3
InChIKeyKLJJREPQGGSVJM-UHFFFAOYSA-N
XLogP3.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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9-(2-cyclopenta-2,4-dien-1-ylhex-5-en-2-yl)-9H-fluorene;titanium(2+);dichloride
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CID 11385650
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1,1-dichlorohex-5-enyl-bis(9H-fluoren-9-yl)-methylsilane
CID 140967319
N-[(3-but-3-enyl-1H-inden-1-yl)-dimethylsilyl]-2-methylpropan-2-amine
CID 101138340
9-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-4-enyl)-4-methyl-9H-fluorene
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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline?
The IUPAC name of 4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline (CID 155931583) is 4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline.
What is the SMILES notation for 4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline?
The canonical SMILES for 4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline is C=CCCC1CN=C(C)c2ccccc21.
What is the InChIKey of 4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline?
The InChIKey is KLJJREPQGGSVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-3-4-7-12-10-15-11(2)13-8-5-6-9-14(12)13/h3,5-6,8-9,12H,1,4,7,10H2,2H3.
What are the key properties of 4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline?
4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline has a molecular weight of 199.30 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-1-methyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 155931583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).