3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol

C15H21NO — CID 156565463

IUPAC3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol
SMILESCC(O)C(C)N1C2CCCC1c1ccccc12
InChIInChI=1S/C15H21NO/c1-10(11(2)17)16-14-8-5-9-15(16)13-7-4-3-6-12(13)14/h3-4,6-7,10-11,14-15,17H,5,8-9H2,1-2H3
InChIKeyBKHHDEQTRRFUDT-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.04
Rot. Bonds2

About 3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol

3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol (PubChem CID 156565463) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol.

Molecular Properties

Compound Name3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol
PubChem CID156565463
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol
SMILESCC(O)C(C)N1C2CCCC1c1ccccc12
InChIInChI=1S/C15H21NO/c1-10(11(2)17)16-14-8-5-9-15(16)13-7-4-3-6-12(13)14/h3-4,6-7,10-11,14-15,17H,5,8-9H2,1-2H3
InChIKeyBKHHDEQTRRFUDT-UHFFFAOYSA-N
XLogP3.04
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol?
The IUPAC name of 3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol (CID 156565463) is 3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol.
What is the SMILES notation for 3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol?
The canonical SMILES for 3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol is CC(O)C(C)N1C2CCCC1c1ccccc12.
What is the InChIKey of 3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol?
The InChIKey is BKHHDEQTRRFUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-10(11(2)17)16-14-8-5-9-15(16)13-7-4-3-6-12(13)14/h3-4,6-7,10-11,14-15,17H,5,8-9H2,1-2H3.
What are the key properties of 3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol?
3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol has a molecular weight of 231.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol is sourced from PubChem (CID 156565463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).