2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol

C13H17NO — CID 84777456

IUPAC2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol
SMILESOc1ccccc1CC12CNCC(C1)C2
InChIInChI=1S/C13H17NO/c15-12-4-2-1-3-11(12)7-13-5-10(6-13)8-14-9-13/h1-4,10,14-15H,5-9H2
InChIKeyQJENLMXNAJOBQH-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.93
Rot. Bonds2

About 2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol

2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol (PubChem CID 84777456) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol
PubChem CID84777456
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol
SMILESOc1ccccc1CC12CNCC(C1)C2
InChIInChI=1S/C13H17NO/c15-12-4-2-1-3-11(12)7-13-5-10(6-13)8-14-9-13/h1-4,10,14-15H,5-9H2
InChIKeyQJENLMXNAJOBQH-UHFFFAOYSA-N
XLogP1.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane
CID 84776450
2-[(5,5-dimethylpyrrolidin-3-yl)methyl]phenol
CID 117269769
2-[(4-fluoropiperidin-4-yl)methyl]phenol
CID 105462993
2-(azetidin-3-ylmethyl)phenol;hydrochloride
CID 170913706
2-[(2-ethylpiperidin-2-yl)methyl]phenol
CID 115058890
1-(2-bromophenyl)-3-azabicyclo[3.1.1]heptane
CID 84804230
2-[(3-methylazetidin-3-yl)oxymethyl]phenol
CID 115019383
(2-hydroxyphenyl)methyl-[[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]azanium
CID 7375754
1-[(4-methylphenyl)methyl]-3-azabicyclo[3.2.1]octane
CID 84784252
2-[(3S)-4,4-diethylpyrrolidin-3-yl]phenol
CID 125450658
1-propyl-3-azabicyclo[3.2.1]octane
CID 84763453
2-[2-(azetidin-3-yl)-2-hydroxyethyl]phenol
CID 105447135

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol?
The IUPAC name of 2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol (CID 84777456) is 2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol.
What is the SMILES notation for 2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol?
The canonical SMILES for 2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol is Oc1ccccc1CC12CNCC(C1)C2.
What is the InChIKey of 2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol?
The InChIKey is QJENLMXNAJOBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c15-12-4-2-1-3-11(12)7-13-5-10(6-13)8-14-9-13/h1-4,10,14-15H,5-9H2.
What are the key properties of 2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol?
2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol has a molecular weight of 203.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol is sourced from PubChem (CID 84777456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).