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

C17H25N3 — CID 4662643

IUPAC1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCCCCNc1nc(CC)c2c(c1C#N)CCCC2
InChIInChI=1S/C17H25N3/c1-3-5-8-11-19-17-15(12-18)13-9-6-7-10-14(13)16(4-2)20-17/h3-11H2,1-2H3,(H,19,20)
InChIKeyCUQLZKDEAYZLMK-UHFFFAOYSA-N
MW271.41 g/mol
LogP4.00
Rot. Bonds6

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

1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 4662643) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID4662643
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCCCCNc1nc(CC)c2c(c1C#N)CCCC2
InChIInChI=1S/C17H25N3/c1-3-5-8-11-19-17-15(12-18)13-9-6-7-10-14(13)16(4-2)20-17/h3-11H2,1-2H3,(H,19,20)
InChIKeyCUQLZKDEAYZLMK-UHFFFAOYSA-N
XLogP4.00
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.00
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 1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 4662643) is 1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCCCCNc1nc(CC)c2c(c1C#N)CCCC2.
What is the InChIKey of 1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is CUQLZKDEAYZLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-3-5-8-11-19-17-15(12-18)13-9-6-7-10-14(13)16(4-2)20-17/h3-11H2,1-2H3,(H,19,20).
What are the key properties of 1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 271.41 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 4662643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).