3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C14H17ClN2 — CID 3418173

IUPAC3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCC(C)Cc1nc(Cl)c(C#N)c2c1CCCC2
InChIInChI=1S/C14H17ClN2/c1-9(2)7-13-11-6-4-3-5-10(11)12(8-16)14(15)17-13/h9H,3-7H2,1-2H3
InChIKeyHWGLHMRHFMPOCU-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.68
Rot. Bonds2

About 3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3418173) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3418173
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCC(C)Cc1nc(Cl)c(C#N)c2c1CCCC2
InChIInChI=1S/C14H17ClN2/c1-9(2)7-13-11-6-4-3-5-10(11)12(8-16)14(15)17-13/h9H,3-7H2,1-2H3
InChIKeyHWGLHMRHFMPOCU-UHFFFAOYSA-N
XLogP3.68
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3418173) is 3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CC(C)Cc1nc(Cl)c(C#N)c2c1CCCC2.
What is the InChIKey of 3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is HWGLHMRHFMPOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-9(2)7-13-11-6-4-3-5-10(11)12(8-16)14(15)17-13/h9H,3-7H2,1-2H3.
What are the key properties of 3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3418173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).