2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile

C17H16N2 — CID 107107023

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC1Cc2ccccc21
InChIInChI=1S/C17H16N2/c1-12-5-4-7-14(10-18)17(12)19-11-15-9-13-6-2-3-8-16(13)15/h2-8,15,19H,9,11H2,1H3
InChIKeyLIGIMYJPXUBWQU-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.62
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile (PubChem CID 107107023) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile
PubChem CID107107023
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC1Cc2ccccc21
InChIInChI=1S/C17H16N2/c1-12-5-4-7-14(10-18)17(12)19-11-15-9-13-6-2-3-8-16(13)15/h2-8,15,19H,9,11H2,1H3
InChIKeyLIGIMYJPXUBWQU-UHFFFAOYSA-N
XLogP3.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,6-diethylaniline
CID 66418127
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile
CID 80509990
3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile
CID 107107037
3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 107106883
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
CID 66419876
3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 107106742
2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile
CID 114096032
2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
CID 107111087
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286
2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 107106136
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-3-methylpyridin-2-amine
CID 79717972

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile (CID 107107023) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile is Cc1cccc(C#N)c1NCC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile?
The InChIKey is LIGIMYJPXUBWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c1-12-5-4-7-14(10-18)17(12)19-11-15-9-13-6-2-3-8-16(13)15/h2-8,15,19H,9,11H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile has a molecular weight of 248.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile is sourced from PubChem (CID 107107023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).