3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline

C17H25N — CID 19093629

IUPAC3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
SMILESCCCCN1CCC2c3ccccc3CCC2C1
InChIInChI=1S/C17H25N/c1-2-3-11-18-12-10-17-15(13-18)9-8-14-6-4-5-7-16(14)17/h4-7,15,17H,2-3,8-13H2,1H3
InChIKeyHHEIQDXGHHAKRI-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.84
Rot. Bonds3

About 3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline

3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline (PubChem CID 19093629) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline.

Molecular Properties

Compound Name3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
PubChem CID19093629
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
SMILESCCCCN1CCC2c3ccccc3CCC2C1
InChIInChI=1S/C17H25N/c1-2-3-11-18-12-10-17-15(13-18)9-8-14-6-4-5-7-16(14)17/h4-7,15,17H,2-3,8-13H2,1H3
InChIKeyHHEIQDXGHHAKRI-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
The IUPAC name of 3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline (CID 19093629) is 3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline.
What is the SMILES notation for 3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
The canonical SMILES for 3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline is CCCCN1CCC2c3ccccc3CCC2C1.
What is the InChIKey of 3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
The InChIKey is HHEIQDXGHHAKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-2-3-11-18-12-10-17-15(13-18)9-8-14-6-4-5-7-16(14)17/h4-7,15,17H,2-3,8-13H2,1H3.
What are the key properties of 3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline has a molecular weight of 243.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline is sourced from PubChem (CID 19093629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).