9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

C17H25NO6 — CID 58701535

IUPAC9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESCOc1ccccc1CNCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C17H25NO6/c1-21-12-6-3-2-5-11(12)9-18-10-13-16-14(19)15(20)17(24-13)23-8-4-7-22-16/h2-3,5-6,13-20H,4,7-10H2,1H3
InChIKeyZJLHLHHYFATZMJ-UHFFFAOYSA-N
MW339.39 g/mol
LogP0.04
Rot. Bonds5

About 9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (PubChem CID 58701535) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.

Molecular Properties

Compound Name9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
PubChem CID58701535
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESCOc1ccccc1CNCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C17H25NO6/c1-21-12-6-3-2-5-11(12)9-18-10-13-16-14(19)15(20)17(24-13)23-8-4-7-22-16/h2-3,5-6,13-20H,4,7-10H2,1H3
InChIKeyZJLHLHHYFATZMJ-UHFFFAOYSA-N
XLogP0.04
TPSA89.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol with MolForge

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 964934
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[(benzylamino)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 16717184
[1-[[(2-methoxyphenyl)methylamino]methyl]cyclopentyl]methanol
CID 115358929
1-(3-ethoxycyclobutyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 154764668
N-[(2-methoxyphenyl)methyl]-2-(oxan-2-yl)acetamide
CID 110410171
N'-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide
CID 108943622
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7248431
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138447
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 60817584
2-[2-[(2-methoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17294920
2-[2-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenoxy]acetic acid
CID 95003278
2-[(2-methoxyphenyl)methylamino]cyclopentan-1-ol
CID 60713485

Frequently Asked Questions

What is the IUPAC name of 9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The IUPAC name of 9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (CID 58701535) is 9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.
What is the SMILES notation for 9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The canonical SMILES for 9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is COc1ccccc1CNCC1OC2OCCCOC1C(O)C2O.
What is the InChIKey of 9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The InChIKey is ZJLHLHHYFATZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-21-12-6-3-2-5-11(12)9-18-10-13-16-14(19)15(20)17(24-13)23-8-4-7-22-16/h2-3,5-6,13-20H,4,7-10H2,1H3.
What are the key properties of 9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol has a molecular weight of 339.39 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(2-methoxyphenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is sourced from PubChem (CID 58701535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).