4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile

C17H16N2 — CID 40642425

IUPAC4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CCCc3ccccc32)cc1
InChIInChI=1S/C17H16N2/c18-12-14-7-9-15(10-8-14)13-19-11-3-5-16-4-1-2-6-17(16)19/h1-2,4,6-10H,3,5,11,13H2
InChIKeyDSGBPYOVCRIEER-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.51
Rot. Bonds2

About 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile

4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile (PubChem CID 40642425) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile
PubChem CID40642425
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CCCc3ccccc32)cc1
InChIInChI=1S/C17H16N2/c18-12-14-7-9-15(10-8-14)13-19-11-3-5-16-4-1-2-6-17(16)19/h1-2,4,6-10H,3,5,11,13H2
InChIKeyDSGBPYOVCRIEER-UHFFFAOYSA-N
XLogP3.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile 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 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile (CID 40642425) is 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile is N#Cc1ccc(CN2CCCc3ccccc32)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile?
The InChIKey is DSGBPYOVCRIEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c18-12-14-7-9-15(10-8-14)13-19-11-3-5-16-4-1-2-6-17(16)19/h1-2,4,6-10H,3,5,11,13H2.
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile?
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile has a molecular weight of 248.33 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 40642425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).