2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol

C21H27NO — CID 17511

IUPAC2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
SMILESCC(CN(C)C)CC1(O)c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H27NO/c1-16(15-22(2)3)14-21(23)19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,23H,12-15H2,1-3H3
InChIKeyGFTHYQRJEOORHK-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.61
Rot. Bonds4

About 2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol

2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol (PubChem CID 17511) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol.

Molecular Properties

Compound Name2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
PubChem CID17511
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
SMILESCC(CN(C)C)CC1(O)c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H27NO/c1-16(15-22(2)3)14-21(23)19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,23H,12-15H2,1-3H3
InChIKeyGFTHYQRJEOORHK-UHFFFAOYSA-N
XLogP3.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol?
The IUPAC name of 2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol (CID 17511) is 2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol.
What is the SMILES notation for 2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol?
The canonical SMILES for 2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol is CC(CN(C)C)CC1(O)c2ccccc2CCc2ccccc21.
What is the InChIKey of 2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol?
The InChIKey is GFTHYQRJEOORHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-16(15-22(2)3)14-21(23)19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,23H,12-15H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol?
2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol has a molecular weight of 309.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol is sourced from PubChem (CID 17511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).