N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline

C22H22N2 — CID 72577017

IUPACN-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline
SMILESCC1=C(/C=N/c2ccccc2)C2CC(C2)C1=CNc1ccccc1
InChIInChI=1S/C22H22N2/c1-16-21(14-23-19-8-4-2-5-9-19)17-12-18(13-17)22(16)15-24-20-10-6-3-7-11-20/h2-11,14-15,17-18,23H,12-13H2,1H3/b21-14?,24-15+
InChIKeyGMHSURLLYRLGHE-BFOHTOMBSA-N
MW314.43 g/mol
LogP5.74
Rot. Bonds4

About N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline

N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline (PubChem CID 72577017) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline.

Molecular Properties

Compound NameN-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline
PubChem CID72577017
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC NameN-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline
SMILESCC1=C(/C=N/c2ccccc2)C2CC(C2)C1=CNc1ccccc1
InChIInChI=1S/C22H22N2/c1-16-21(14-23-19-8-4-2-5-9-19)17-12-18(13-17)22(16)15-24-20-10-6-3-7-11-20/h2-11,14-15,17-18,23H,12-13H2,1H3/b21-14?,24-15+
InChIKeyGMHSURLLYRLGHE-BFOHTOMBSA-N
XLogP5.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline?
The IUPAC name of N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline (CID 72577017) is N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline.
What is the SMILES notation for N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline?
The canonical SMILES for N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline is CC1=C(/C=N/c2ccccc2)C2CC(C2)C1=CNc1ccccc1.
What is the InChIKey of N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline?
The InChIKey is GMHSURLLYRLGHE-BFOHTOMBSA-N. The full InChI is InChI=1S/C22H22N2/c1-16-21(14-23-19-8-4-2-5-9-19)17-12-18(13-17)22(16)15-24-20-10-6-3-7-11-20/h2-11,14-15,17-18,23H,12-13H2,1H3/b21-14?,24-15+.
What are the key properties of N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline?
N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline has a molecular weight of 314.43 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline is sourced from PubChem (CID 72577017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).