4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile

C18H24N2O — CID 81296364

IUPAC4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile
SMILESCOc1ccc(C#N)c(NC2C3(C)CCC(C3)C2(C)C)c1
InChIInChI=1S/C18H24N2O/c1-17(2)13-7-8-18(3,10-13)16(17)20-15-9-14(21-4)6-5-12(15)11-19/h5-6,9,13,16,20H,7-8,10H2,1-4H3
InChIKeyRJNNGHMKIWFFFS-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.19
Rot. Bonds3

About 4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile

4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile (PubChem CID 81296364) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile
PubChem CID81296364
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile
SMILESCOc1ccc(C#N)c(NC2C3(C)CCC(C3)C2(C)C)c1
InChIInChI=1S/C18H24N2O/c1-17(2)13-7-8-18(3,10-13)16(17)20-15-9-14(21-4)6-5-12(15)11-19/h5-6,9,13,16,20H,7-8,10H2,1-4H3
InChIKeyRJNNGHMKIWFFFS-UHFFFAOYSA-N
XLogP4.19
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400254
2-chloro-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-4-carbonitrile
CID 83077251
N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 82857919
(1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400729
4-methoxy-2-[(1-methylcyclopentyl)amino]benzonitrile
CID 81306794
(1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400265
2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile
CID 81298951
(1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400266
(1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400922
2-[(2,2-diethyloxan-4-yl)amino]-4-methoxybenzonitrile
CID 83036670
4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine
CID 115400614
6-methoxy-2-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyridine-2,3-diamine
CID 115320849

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile?
The IUPAC name of 4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile (CID 81296364) is 4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile?
The canonical SMILES for 4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile is COc1ccc(C#N)c(NC2C3(C)CCC(C3)C2(C)C)c1.
What is the InChIKey of 4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile?
The InChIKey is RJNNGHMKIWFFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-17(2)13-7-8-18(3,10-13)16(17)20-15-9-14(21-4)6-5-12(15)11-19/h5-6,9,13,16,20H,7-8,10H2,1-4H3.
What are the key properties of 4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile?
4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile has a molecular weight of 284.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile is sourced from PubChem (CID 81296364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).