3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile

C23H22N2 — CID 166714081

IUPAC3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(N(C2=CC=CC(C)(C)C=C2)c2ccccc2)c1
InChIInChI=1S/C23H22N2/c1-18-14-19(17-24)16-22(15-18)25(20-8-5-4-6-9-20)21-10-7-12-23(2,3)13-11-21/h4-16H,1-3H3
InChIKeyOTTUSKGZWLRKLP-UHFFFAOYSA-N
MW326.44 g/mol
LogP6.04
Rot. Bonds3

About 3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile

3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile (PubChem CID 166714081) has the molecular formula C23H22N2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile
PubChem CID166714081
Molecular FormulaC23H22N2
Molecular Weight326.44 g/mol
Exact Mass326.18
IUPAC Name3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(N(C2=CC=CC(C)(C)C=C2)c2ccccc2)c1
InChIInChI=1S/C23H22N2/c1-18-14-19(17-24)16-22(15-18)25(20-8-5-4-6-9-20)21-10-7-12-23(2,3)13-11-21/h4-16H,1-3H3
InChIKeyOTTUSKGZWLRKLP-UHFFFAOYSA-N
XLogP6.04
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile?
The IUPAC name of 3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile (CID 166714081) is 3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile.
What is the SMILES notation for 3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile?
The canonical SMILES for 3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile is Cc1cc(C#N)cc(N(C2=CC=CC(C)(C)C=C2)c2ccccc2)c1.
What is the InChIKey of 3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile?
The InChIKey is OTTUSKGZWLRKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2/c1-18-14-19(17-24)16-22(15-18)25(20-8-5-4-6-9-20)21-10-7-12-23(2,3)13-11-21/h4-16H,1-3H3.
What are the key properties of 3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile?
3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile has a molecular weight of 326.44 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)anilino)-5-methylbenzonitrile is sourced from PubChem (CID 166714081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).