6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline

C15H21N — CID 123769197

IUPAC6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESC=CCCc1cc2c(cc1C)CN(C)CC2
InChIInChI=1S/C15H21N/c1-4-5-6-13-10-14-7-8-16(3)11-15(14)9-12(13)2/h4,9-10H,1,5-8,11H2,2-3H3
InChIKeyNIHXCLOAYHPNEG-UHFFFAOYSA-N
MW215.34 g/mol
LogP3.10
Rot. Bonds3

About 6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline

6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 123769197) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID123769197
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESC=CCCc1cc2c(cc1C)CN(C)CC2
InChIInChI=1S/C15H21N/c1-4-5-6-13-10-14-7-8-16(3)11-15(14)9-12(13)2/h4,9-10H,1,5-8,11H2,2-3H3
InChIKeyNIHXCLOAYHPNEG-UHFFFAOYSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline (CID 123769197) is 6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline is C=CCCc1cc2c(cc1C)CN(C)CC2.
What is the InChIKey of 6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is NIHXCLOAYHPNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N/c1-4-5-6-13-10-14-7-8-16(3)11-15(14)9-12(13)2/h4,9-10H,1,5-8,11H2,2-3H3.
What are the key properties of 6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline?
6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 215.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 123769197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).