3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C17H23NO — CID 3628186

IUPAC3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(CNc3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C17H23NO/c1-16(2)14-9-10-17(16,3)15(19)13(14)11-18-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3
InChIKeyIUVRBZYMWBVVLM-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.74
Rot. Bonds3

About 3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 3628186) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID3628186
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(CNc3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C17H23NO/c1-16(2)14-9-10-17(16,3)15(19)13(14)11-18-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3
InChIKeyIUVRBZYMWBVVLM-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 3628186) is 3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(CNc3ccccc3)C1=O)C2(C)C.
What is the InChIKey of 3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is IUVRBZYMWBVVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-16(2)14-9-10-17(16,3)15(19)13(14)11-18-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3.
What are the key properties of 3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 257.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 3628186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).