3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C20H23N3 — CID 749177

IUPAC3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C20H23N3/c1-2-8-19-17-12-7-6-11-16(17)18(13-21)20(23-19)22-14-15-9-4-3-5-10-15/h3-5,9-10H,2,6-8,11-12,14H2,1H3,(H,22,23)
InChIKeyYMNXLAWKBQVMKJ-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.40
Rot. Bonds5

About 3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 749177) has the molecular formula C20H23N3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID749177
Molecular FormulaC20H23N3
Molecular Weight305.42 g/mol
Exact Mass305.19
IUPAC Name3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCCCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C20H23N3/c1-2-8-19-17-12-7-6-11-16(17)18(13-21)20(23-19)22-14-15-9-4-3-5-10-15/h3-5,9-10H,2,6-8,11-12,14H2,1H3,(H,22,23)
InChIKeyYMNXLAWKBQVMKJ-UHFFFAOYSA-N
XLogP4.40
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 749177) is 3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CCCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2.
What is the InChIKey of 3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is YMNXLAWKBQVMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3/c1-2-8-19-17-12-7-6-11-16(17)18(13-21)20(23-19)22-14-15-9-4-3-5-10-15/h3-5,9-10H,2,6-8,11-12,14H2,1H3,(H,22,23).
What are the key properties of 3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 305.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 749177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).