5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol

C21H25NO5 — CID 47078025

IUPAC5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol
SMILESCOc1ccc(CNCC2(c3ccc4c(c3)OCO4)CCOCC2)cc1O
InChIInChI=1S/C21H25NO5/c1-24-18-4-2-15(10-17(18)23)12-22-13-21(6-8-25-9-7-21)16-3-5-19-20(11-16)27-14-26-19/h2-5,10-11,22-23H,6-9,12-14H2,1H3
InChIKeyPLBDELMTVMHAMA-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.97
Rot. Bonds6

About 5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol

5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol (PubChem CID 47078025) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol
PubChem CID47078025
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol
SMILESCOc1ccc(CNCC2(c3ccc4c(c3)OCO4)CCOCC2)cc1O
InChIInChI=1S/C21H25NO5/c1-24-18-4-2-15(10-17(18)23)12-22-13-21(6-8-25-9-7-21)16-3-5-19-20(11-16)27-14-26-19/h2-5,10-11,22-23H,6-9,12-14H2,1H3
InChIKeyPLBDELMTVMHAMA-UHFFFAOYSA-N
XLogP2.97
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride
CID 170458797
5-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol
CID 119124485
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 112503037
2-methoxy-5-[[(1-methylcyclobutyl)methylamino]methyl]phenol
CID 103735804
N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine
CID 97031507
5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride
CID 119303800
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934579
5-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]-2-methoxyphenol
CID 65115532
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol?
The IUPAC name of 5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol (CID 47078025) is 5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol is COc1ccc(CNCC2(c3ccc4c(c3)OCO4)CCOCC2)cc1O.
What is the InChIKey of 5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol?
The InChIKey is PLBDELMTVMHAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-24-18-4-2-15(10-17(18)23)12-22-13-21(6-8-25-9-7-21)16-3-5-19-20(11-16)27-14-26-19/h2-5,10-11,22-23H,6-9,12-14H2,1H3.
What are the key properties of 5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol?
5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol has a molecular weight of 371.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol is sourced from PubChem (CID 47078025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).