(2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium

C19H28NO+ — CID 7375754

IUPAC(2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium
SMILESOc1ccccc1C[NH2+]CC12CC3C[C@@H](CC[C@@H](C3)C1)C2
InChIInChI=1S/C19H27NO/c21-18-4-2-1-3-17(18)12-20-13-19-9-14-5-6-15(10-19)8-16(7-14)11-19/h1-4,14-16,20-21H,5-13H2/p+1/t14-,15+,16?,19?
InChIKeyJSGYFGDVUVUJIX-JOUKPKRSSA-O
MW286.44 g/mol
LogP3.06
Rot. Bonds4

About (2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium

(2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium (PubChem CID 7375754) has the molecular formula C19H28NO+ and a molecular weight of 286.44 g/mol. Its IUPAC name is (2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium.

Molecular Properties

Compound Name(2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium
PubChem CID7375754
Molecular FormulaC19H28NO+
Molecular Weight286.44 g/mol
Exact Mass286.22
IUPAC Name(2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium
SMILESOc1ccccc1C[NH2+]CC12CC3C[C@@H](CC[C@@H](C3)C1)C2
InChIInChI=1S/C19H27NO/c21-18-4-2-1-3-17(18)12-20-13-19-9-14-5-6-15(10-19)8-16(7-14)11-19/h1-4,14-16,20-21H,5-13H2/p+1/t14-,15+,16?,19?
InChIKeyJSGYFGDVUVUJIX-JOUKPKRSSA-O
XLogP3.06
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium?
The IUPAC name of (2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium (CID 7375754) is (2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium.
What is the SMILES notation for (2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium?
The canonical SMILES for (2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium is Oc1ccccc1C[NH2+]CC12CC3C[C@@H](CC[C@@H](C3)C1)C2.
What is the InChIKey of (2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium?
The InChIKey is JSGYFGDVUVUJIX-JOUKPKRSSA-O. The full InChI is InChI=1S/C19H27NO/c21-18-4-2-1-3-17(18)12-20-13-19-9-14-5-6-15(10-19)8-16(7-14)11-19/h1-4,14-16,20-21H,5-13H2/p+1/t14-,15+,16?,19?.
What are the key properties of (2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium?
(2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium has a molecular weight of 286.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium is sourced from PubChem (CID 7375754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).