3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide

C19H28BrNO — CID 3045773

IUPAC3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide
SMILESBr.CC(C)=CCN1C2CCCC(c3cccc(O)c3)(C2)C1C
InChIInChI=1S/C19H27NO.BrH/c1-14(2)9-11-20-15(3)19(10-5-7-17(20)13-19)16-6-4-8-18(21)12-16;/h4,6,8-9,12,15,17,21H,5,7,10-11,13H2,1-3H3;1H
InChIKeyGYTMHUUOZQYFEY-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.82
Rot. Bonds3

About 3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide

3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide (PubChem CID 3045773) has the molecular formula C19H28BrNO and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide.

Molecular Properties

Compound Name3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide
PubChem CID3045773
Molecular FormulaC19H28BrNO
Molecular Weight366.34 g/mol
Exact Mass365.14
IUPAC Name3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide
SMILESBr.CC(C)=CCN1C2CCCC(c3cccc(O)c3)(C2)C1C
InChIInChI=1S/C19H27NO.BrH/c1-14(2)9-11-20-15(3)19(10-5-7-17(20)13-19)16-6-4-8-18(21)12-16;/h4,6,8-9,12,15,17,21H,5,7,10-11,13H2,1-3H3;1H
InChIKeyGYTMHUUOZQYFEY-UHFFFAOYSA-N
XLogP4.82
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide?
The IUPAC name of 3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide (CID 3045773) is 3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide.
What is the SMILES notation for 3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide?
The canonical SMILES for 3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide is Br.CC(C)=CCN1C2CCCC(c3cccc(O)c3)(C2)C1C.
What is the InChIKey of 3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide?
The InChIKey is GYTMHUUOZQYFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.BrH/c1-14(2)9-11-20-15(3)19(10-5-7-17(20)13-19)16-6-4-8-18(21)12-16;/h4,6,8-9,12,15,17,21H,5,7,10-11,13H2,1-3H3;1H.
What are the key properties of 3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide?
3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide has a molecular weight of 366.34 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methyl-6-(3-methylbut-2-enyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol;hydrobromide is sourced from PubChem (CID 3045773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).