3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane

C17H26N2O — CID 81490545

IUPAC3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ccc(C)c(OCCN2CCC3CCC(C2)N3)c1
InChIInChI=1S/C17H26N2O/c1-13-3-4-14(2)17(11-13)20-10-9-19-8-7-15-5-6-16(12-19)18-15/h3-4,11,15-16,18H,5-10,12H2,1-2H3
InChIKeyNDNPEELHOVUGNS-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.51
Rot. Bonds4

About 3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane

3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 81490545) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID81490545
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ccc(C)c(OCCN2CCC3CCC(C2)N3)c1
InChIInChI=1S/C17H26N2O/c1-13-3-4-14(2)17(11-13)20-10-9-19-8-7-15-5-6-16(12-19)18-15/h3-4,11,15-16,18H,5-10,12H2,1-2H3
InChIKeyNDNPEELHOVUGNS-UHFFFAOYSA-N
XLogP2.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,5-dimethylphenoxy)ethyl]-3-methylpiperidin-4-ol
CID 114681408
1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine
CID 61295726
(3S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-3-amine
CID 81491707
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3,4-diol
CID 106672249
methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate
CID 112730693
2-[1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728149
1-[4-(2,5-dimethylphenoxy)butyl]-4-methylpiperidine
CID 40804379
1-(azetidin-3-yl)-4-[2-(2,5-dimethylphenoxy)ethyl]piperazine
CID 66202000
1-[3-(2,5-dimethylphenoxy)propyl]azetidin-3-amine
CID 65250062
3-(2-methoxyethyl)-3,9-diazabicyclo[4.2.1]nonane
CID 81490697
3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927453
1-[4-(2,5-dimethylphenoxy)butyl]aziridine
CID 125464507

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane (CID 81490545) is 3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane is Cc1ccc(C)c(OCCN2CCC3CCC(C2)N3)c1.
What is the InChIKey of 3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is NDNPEELHOVUGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13-3-4-14(2)17(11-13)20-10-9-19-8-7-15-5-6-16(12-19)18-15/h3-4,11,15-16,18H,5-10,12H2,1-2H3.
What are the key properties of 3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 274.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylphenoxy)ethyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 81490545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).