2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile

C14H18N2 — CID 21085427

IUPAC2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCCCCN1CCc2ccc(C#N)cc2C1
InChIInChI=1S/C14H18N2/c1-2-3-7-16-8-6-13-5-4-12(10-15)9-14(13)11-16/h4-5,9H,2-3,6-8,11H2,1H3
InChIKeyHWPBJQCGTNVQQO-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.72
Rot. Bonds3

About 2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile

2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 21085427) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
PubChem CID21085427
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCCCCN1CCc2ccc(C#N)cc2C1
InChIInChI=1S/C14H18N2/c1-2-3-7-16-8-6-13-5-4-12(10-15)9-14(13)11-16/h4-5,9H,2-3,6-8,11H2,1H3
InChIKeyHWPBJQCGTNVQQO-UHFFFAOYSA-N
XLogP2.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile (CID 21085427) is 2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile is CCCCN1CCc2ccc(C#N)cc2C1.
What is the InChIKey of 2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is HWPBJQCGTNVQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-2-3-7-16-8-6-13-5-4-12(10-15)9-14(13)11-16/h4-5,9H,2-3,6-8,11H2,1H3.
What are the key properties of 2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 214.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 21085427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).