3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C16H23N3 — CID 3759894

IUPAC3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCCCNc1nc(CC)c2c(c1C#N)CCCC2
InChIInChI=1S/C16H23N3/c1-3-5-10-18-16-14(11-17)12-8-6-7-9-13(12)15(4-2)19-16/h3-10H2,1-2H3,(H,18,19)
InChIKeyAFUUGKRJZCNTAF-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.61
Rot. Bonds5

About 3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3759894) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3759894
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCCCNc1nc(CC)c2c(c1C#N)CCCC2
InChIInChI=1S/C16H23N3/c1-3-5-10-18-16-14(11-17)12-8-6-7-9-13(12)15(4-2)19-16/h3-10H2,1-2H3,(H,18,19)
InChIKeyAFUUGKRJZCNTAF-UHFFFAOYSA-N
XLogP3.61
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3759894) is 3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCCCNc1nc(CC)c2c(c1C#N)CCCC2.
What is the InChIKey of 3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is AFUUGKRJZCNTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-3-5-10-18-16-14(11-17)12-8-6-7-9-13(12)15(4-2)19-16/h3-10H2,1-2H3,(H,18,19).
What are the key properties of 3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 257.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3759894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).