1-butyl-1,2,3,4-tetrahydroisoquinoline

C13H19N — CID 583458

IUPAC1-butyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCCCC1NCCc2ccccc21
InChIInChI=1S/C13H19N/c1-2-3-8-13-12-7-5-4-6-11(12)9-10-14-13/h4-7,13-14H,2-3,8-10H2,1H3
InChIKeyNEMBFAJWTUSZDU-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.06
Rot. Bonds3

About 1-butyl-1,2,3,4-tetrahydroisoquinoline

1-butyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 583458) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 1-butyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-butyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID583458
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name1-butyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCCCC1NCCc2ccccc21
InChIInChI=1S/C13H19N/c1-2-3-8-13-12-7-5-4-6-11(12)9-10-14-13/h4-7,13-14H,2-3,8-10H2,1H3
InChIKeyNEMBFAJWTUSZDU-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-butyl-1,2,3,4-tetrahydroisoquinoline (CID 583458) is 1-butyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-butyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-butyl-1,2,3,4-tetrahydroisoquinoline is CCCCC1NCCc2ccccc21.
What is the InChIKey of 1-butyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is NEMBFAJWTUSZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-2-3-8-13-12-7-5-4-6-11(12)9-10-14-13/h4-7,13-14H,2-3,8-10H2,1H3.
What are the key properties of 1-butyl-1,2,3,4-tetrahydroisoquinoline?
1-butyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 189.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 583458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).