2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol

C14H20N2O — CID 115313739

IUPAC2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol
SMILESOc1ccccc1CN1CCC2CCC(C1)N2
InChIInChI=1S/C14H20N2O/c17-14-4-2-1-3-11(14)9-16-8-7-12-5-6-13(10-16)15-12/h1-4,12-13,15,17H,5-10H2
InChIKeyRRIDUCTXKCYAPD-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.72
Rot. Bonds2

About 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol

2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol (PubChem CID 115313739) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol.

Molecular Properties

Compound Name2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol
PubChem CID115313739
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol
SMILESOc1ccccc1CN1CCC2CCC(C1)N2
InChIInChI=1S/C14H20N2O/c17-14-4-2-1-3-11(14)9-16-8-7-12-5-6-13(10-16)15-12/h1-4,12-13,15,17H,5-10H2
InChIKeyRRIDUCTXKCYAPD-UHFFFAOYSA-N
XLogP1.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(naphthalen-1-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane
CID 81495523
3-[(2-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927319
3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841988
3-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 175322165
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-2-methylquinoline
CID 81495492
2-[(3-ethylpyrrolidin-1-yl)methyl]phenol
CID 115884823
3-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841985
2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 115970486
3-[(2-bromo-5-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927578
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-1H-benzimidazole
CID 115314474
3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927360
3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81490392

Frequently Asked Questions

What is the IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol?
The IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol (CID 115313739) is 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol.
What is the SMILES notation for 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol?
The canonical SMILES for 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol is Oc1ccccc1CN1CCC2CCC(C1)N2.
What is the InChIKey of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol?
The InChIKey is RRIDUCTXKCYAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c17-14-4-2-1-3-11(14)9-16-8-7-12-5-6-13(10-16)15-12/h1-4,12-13,15,17H,5-10H2.
What are the key properties of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol?
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol has a molecular weight of 232.33 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol is sourced from PubChem (CID 115313739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).