3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane

C22H27NO — CID 23079

IUPAC3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane
SMILESCc1ccccc1C(OC1CC2CCCC(C1)N2)c1ccccc1
InChIInChI=1S/C22H27NO/c1-16-8-5-6-13-21(16)22(17-9-3-2-4-10-17)24-20-14-18-11-7-12-19(15-20)23-18/h2-6,8-10,13,18-20,22-23H,7,11-12,14-15H2,1H3
InChIKeyWDNNRZRPBMBVDY-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.77
Rot. Bonds4

About 3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane

3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane (PubChem CID 23079) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane
PubChem CID23079
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane
SMILESCc1ccccc1C(OC1CC2CCCC(C1)N2)c1ccccc1
InChIInChI=1S/C22H27NO/c1-16-8-5-6-13-21(16)22(17-9-3-2-4-10-17)24-20-14-18-11-7-12-19(15-20)23-18/h2-6,8-10,13,18-20,22-23H,7,11-12,14-15H2,1H3
InChIKeyWDNNRZRPBMBVDY-UHFFFAOYSA-N
XLogP4.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane (CID 23079) is 3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane is Cc1ccccc1C(OC1CC2CCCC(C1)N2)c1ccccc1.
What is the InChIKey of 3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane?
The InChIKey is WDNNRZRPBMBVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-16-8-5-6-13-21(16)22(17-9-3-2-4-10-17)24-20-14-18-11-7-12-19(15-20)23-18/h2-6,8-10,13,18-20,22-23H,7,11-12,14-15H2,1H3.
What are the key properties of 3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane?
3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane has a molecular weight of 321.46 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 23079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).