3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C18H27NO — CID 604866

IUPAC3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCc1cc(C)cc(NC2C3CCC(C)(C2O)C3(C)C)c1
InChIInChI=1S/C18H27NO/c1-11-8-12(2)10-13(9-11)19-15-14-6-7-18(5,16(15)20)17(14,3)4/h8-10,14-16,19-20H,6-7H2,1-5H3
InChIKeyFJKMWQYJWKGLOE-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.90
Rot. Bonds2

About 3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 604866) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID604866
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCc1cc(C)cc(NC2C3CCC(C)(C2O)C3(C)C)c1
InChIInChI=1S/C18H27NO/c1-11-8-12(2)10-13(9-11)19-15-14-6-7-18(5,16(15)20)17(14,3)4/h8-10,14-16,19-20H,6-7H2,1-5H3
InChIKeyFJKMWQYJWKGLOE-UHFFFAOYSA-N
XLogP3.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 604866) is 3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is Cc1cc(C)cc(NC2C3CCC(C)(C2O)C3(C)C)c1.
What is the InChIKey of 3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is FJKMWQYJWKGLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-11-8-12(2)10-13(9-11)19-15-14-6-7-18(5,16(15)20)17(14,3)4/h8-10,14-16,19-20H,6-7H2,1-5H3.
What are the key properties of 3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 273.42 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylanilino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 604866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).