3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C18H28N4 — CID 3579250

IUPAC3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCc1nc(NCCN(CC)CC)c(C#N)c2c1CCCC2
InChIInChI=1S/C18H28N4/c1-4-17-15-10-8-7-9-14(15)16(13-19)18(21-17)20-11-12-22(5-2)6-3/h4-12H2,1-3H3,(H,20,21)
InChIKeyXUHWAPIHJSDBJK-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.15
Rot. Bonds7

About 3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3579250) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3579250
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCc1nc(NCCN(CC)CC)c(C#N)c2c1CCCC2
InChIInChI=1S/C18H28N4/c1-4-17-15-10-8-7-9-14(15)16(13-19)18(21-17)20-11-12-22(5-2)6-3/h4-12H2,1-3H3,(H,20,21)
InChIKeyXUHWAPIHJSDBJK-UHFFFAOYSA-N
XLogP3.15
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3579250) is 3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCc1nc(NCCN(CC)CC)c(C#N)c2c1CCCC2.
What is the InChIKey of 3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is XUHWAPIHJSDBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-4-17-15-10-8-7-9-14(15)16(13-19)18(21-17)20-11-12-22(5-2)6-3/h4-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 300.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethylamino]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3579250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).