4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline

C23H28N2 — CID 90670994

IUPAC4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/c1ccc(Cc3ccc(N)cc3)cc1)C2
InChIInChI=1S/C23H28N2/c1-22(2)18-12-13-23(22,3)21(15-18)25-20-10-6-17(7-11-20)14-16-4-8-19(24)9-5-16/h4-11,18H,12-15,24H2,1-3H3/b25-21+/t18-,23+/m1/s1
InChIKeyYJPFVGGGDHIJJA-DLRDGTGQSA-N
MW332.49 g/mol
LogP5.78
Rot. Bonds3

About 4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline

4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline (PubChem CID 90670994) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline
PubChem CID90670994
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC Name4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/c1ccc(Cc3ccc(N)cc3)cc1)C2
InChIInChI=1S/C23H28N2/c1-22(2)18-12-13-23(22,3)21(15-18)25-20-10-6-17(7-11-20)14-16-4-8-19(24)9-5-16/h4-11,18H,12-15,24H2,1-3H3/b25-21+/t18-,23+/m1/s1
InChIKeyYJPFVGGGDHIJJA-DLRDGTGQSA-N
XLogP5.78
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline?
The IUPAC name of 4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline (CID 90670994) is 4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline is CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/c1ccc(Cc3ccc(N)cc3)cc1)C2.
What is the InChIKey of 4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline?
The InChIKey is YJPFVGGGDHIJJA-DLRDGTGQSA-N. The full InChI is InChI=1S/C23H28N2/c1-22(2)18-12-13-23(22,3)21(15-18)25-20-10-6-17(7-11-20)14-16-4-8-19(24)9-5-16/h4-11,18H,12-15,24H2,1-3H3/b25-21+/t18-,23+/m1/s1.
What are the key properties of 4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline?
4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline has a molecular weight of 332.49 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenyl]methyl]aniline is sourced from PubChem (CID 90670994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).