3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol

C20H23NO4 — CID 43818588

IUPAC3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol
SMILESOc1cccc(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)c1
InChIInChI=1S/C20H23NO4/c22-17-4-1-3-15(9-17)11-21(13-18-5-2-8-23-18)12-16-6-7-19-20(10-16)25-14-24-19/h1,3-4,6-7,9-10,18,22H,2,5,8,11-14H2
InChIKeyIABUHIPZSRISJQ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.30
Rot. Bonds6

About 3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol

3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol (PubChem CID 43818588) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol
PubChem CID43818588
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol
SMILESOc1cccc(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)c1
InChIInChI=1S/C20H23NO4/c22-17-4-1-3-15(9-17)11-21(13-18-5-2-8-23-18)12-16-6-7-19-20(10-16)25-14-24-19/h1,3-4,6-7,9-10,18,22H,2,5,8,11-14H2
InChIKeyIABUHIPZSRISJQ-UHFFFAOYSA-N
XLogP3.30
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(1-cyclopentylpiperidin-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 45212640
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 16677331
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497250
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818630
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818620
N-ethyl-2-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 61435069
N-benzyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818419
3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-methylphenoxy)-N-(2-phenylethyl)propanamide
CID 42865111
5-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-2-methoxyphenol
CID 43818526
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(2-fluorophenyl)propanamide
CID 92994496
N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646761
(2S)-3-[1,3-benzodioxol-5-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(3-fluorophenoxy)-N-(4-methylphenyl)propanamide
CID 129426984

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol (CID 43818588) is 3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol is Oc1cccc(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)c1.
What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol?
The InChIKey is IABUHIPZSRISJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c22-17-4-1-3-15(9-17)11-21(13-18-5-2-8-23-18)12-16-6-7-19-20(10-16)25-14-24-19/h1,3-4,6-7,9-10,18,22H,2,5,8,11-14H2.
What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol?
3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol has a molecular weight of 341.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 43818588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).