3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C26H35NO — CID 134972024

IUPAC3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)C2CCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H35NO/c1-25(2)23-14-16-26(25,3)24(28)22(23)15-17-27(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-13,22-24,28H,14-19H2,1-3H3
InChIKeyYJBJPBURGVRYRE-UHFFFAOYSA-N
MW377.57 g/mol
LogP5.51
Rot. Bonds7

About 3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 134972024) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is 3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID134972024
Molecular FormulaC26H35NO
Molecular Weight377.57 g/mol
Exact Mass377.27
IUPAC Name3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)C2CCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H35NO/c1-25(2)23-14-16-26(25,3)24(28)22(23)15-17-27(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-13,22-24,28H,14-19H2,1-3H3
InChIKeyYJBJPBURGVRYRE-UHFFFAOYSA-N
XLogP5.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 134972024) is 3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)C2CCC1(C)C(O)C2CCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is YJBJPBURGVRYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO/c1-25(2)23-14-16-26(25,3)24(28)22(23)15-17-27(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-13,22-24,28H,14-19H2,1-3H3.
What are the key properties of 3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 377.57 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 134972024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).