3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine

C21H27NO2 — CID 166080790

IUPAC3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine
SMILESCOc1cc(C2CNC2)c(OCc2ccccc2)cc1CC(C)C
InChIInChI=1S/C21H27NO2/c1-15(2)9-17-10-21(24-14-16-7-5-4-6-8-16)19(11-20(17)23-3)18-12-22-13-18/h4-8,10-11,15,18,22H,9,12-14H2,1-3H3
InChIKeyQQEMOPNGPFYAAM-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.16
Rot. Bonds7

About 3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine

3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine (PubChem CID 166080790) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine.

Molecular Properties

Compound Name3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine
PubChem CID166080790
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine
SMILESCOc1cc(C2CNC2)c(OCc2ccccc2)cc1CC(C)C
InChIInChI=1S/C21H27NO2/c1-15(2)9-17-10-21(24-14-16-7-5-4-6-8-16)19(11-20(17)23-3)18-12-22-13-18/h4-8,10-11,15,18,22H,9,12-14H2,1-3H3
InChIKeyQQEMOPNGPFYAAM-UHFFFAOYSA-N
XLogP4.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-5-methoxy-2-phenylmethoxyphenyl)azetidine
CID 166080761
2,5-bis(3-methoxy-4-phenylmethoxyphenyl)-3,4-bis(2-methylpropyl)furan
CID 19049290
1-ethyl-5-methoxy-4-phenylmethoxy-2-propan-2-ylbenzene
CID 121405987
2-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-1-ol
CID 170892300
[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-3-yl]methanamine
CID 71486270
(4,5-dimethoxy-2-phenylmethoxyphenyl)methanol
CID 53441132
3-(2-methoxy-5-propan-2-ylphenyl)azetidine
CID 82283096
2-methoxy-1,4-bis(2-methylpropyl)benzene
CID 91036364
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
(2R)-1-(4-benzyl-2,5-dimethoxyphenyl)propan-2-amine
CID 69398998
1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene
CID 15240745
4-[[(4-methoxy-3-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962110

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine?
The IUPAC name of 3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine (CID 166080790) is 3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine.
What is the SMILES notation for 3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine?
The canonical SMILES for 3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine is COc1cc(C2CNC2)c(OCc2ccccc2)cc1CC(C)C.
What is the InChIKey of 3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine?
The InChIKey is QQEMOPNGPFYAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-15(2)9-17-10-21(24-14-16-7-5-4-6-8-16)19(11-20(17)23-3)18-12-22-13-18/h4-8,10-11,15,18,22H,9,12-14H2,1-3H3.
What are the key properties of 3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine?
3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine has a molecular weight of 325.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-4-(2-methylpropyl)-2-phenylmethoxyphenyl]azetidine is sourced from PubChem (CID 166080790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).