6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol

C17H19NO3 — CID 81369234

IUPAC6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
SMILESCc1cccc([C@@H](C)NCc2cc3c(cc2O)OCO3)c1
InChIInChI=1S/C17H19NO3/c1-11-4-3-5-13(6-11)12(2)18-9-14-7-16-17(8-15(14)19)21-10-20-16/h3-8,12,18-19H,9-10H2,1-2H3/t12-/m1/s1
InChIKeyAGNUJHINHQLDJK-GFCCVEGCSA-N
MW285.34 g/mol
LogP3.28
Rot. Bonds4

About 6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol

6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 81369234) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
PubChem CID81369234
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
SMILESCc1cccc([C@@H](C)NCc2cc3c(cc2O)OCO3)c1
InChIInChI=1S/C17H19NO3/c1-11-4-3-5-13(6-11)12(2)18-9-14-7-16-17(8-15(14)19)21-10-20-16/h3-8,12,18-19H,9-10H2,1-2H3/t12-/m1/s1
InChIKeyAGNUJHINHQLDJK-GFCCVEGCSA-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

6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81363015
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81369208
4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 81360761
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 107694502
6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81349985
6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
CID 103855082
2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol
CID 115904662
2-[[1-(3-hydroxyphenyl)ethylamino]methyl]-4-methylphenol
CID 63324815
2-chloro-6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 103940649
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
CID 26682357
(1S)-N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 103991886

Frequently Asked Questions

What is the IUPAC name of 6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol (CID 81369234) is 6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol is Cc1cccc([C@@H](C)NCc2cc3c(cc2O)OCO3)c1.
What is the InChIKey of 6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is AGNUJHINHQLDJK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-4-3-5-13(6-11)12(2)18-9-14-7-16-17(8-15(14)19)21-10-20-16/h3-8,12,18-19H,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of 6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol?
6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol 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 6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 81369234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).