2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol

C17H19NO3 — CID 115904662

IUPAC2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol
SMILESCc1cccc(CNC(C)c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C17H19NO3/c1-11-4-3-5-14(17(11)19)9-18-12(2)13-6-7-15-16(8-13)21-10-20-15/h3-8,12,18-19H,9-10H2,1-2H3
InChIKeyLBMPQJCGSZLHJD-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.28
Rot. Bonds4

About 2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol

2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol (PubChem CID 115904662) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol
PubChem CID115904662
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol
SMILESCc1cccc(CNC(C)c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C17H19NO3/c1-11-4-3-5-14(17(11)19)9-18-12(2)13-6-7-15-16(8-13)21-10-20-15/h3-8,12,18-19H,9-10H2,1-2H3
InChIKeyLBMPQJCGSZLHJD-UHFFFAOYSA-N
XLogP3.28
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]phenol
CID 115904447
2-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methylphenol
CID 103940654
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423
6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81369234
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43689420
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
(1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 129367476
2-methyl-6-[(1-pyridin-3-ylethylamino)methyl]phenol
CID 112553988
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 43689451
6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81363015

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol (CID 115904662) is 2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol is Cc1cccc(CNC(C)c2ccc3c(c2)OCO3)c1O.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol?
The InChIKey is LBMPQJCGSZLHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-4-3-5-14(17(11)19)9-18-12(2)13-6-7-15-16(8-13)21-10-20-15/h3-8,12,18-19H,9-10H2,1-2H3.
What are the key properties of 2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol?
2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol has a molecular weight of 285.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol is sourced from PubChem (CID 115904662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).