2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol

C17H19NO3 — CID 61212273

IUPAC2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NCc2cccc3c2OCO3)c(O)c1
InChIInChI=1S/C17H19NO3/c1-11-6-7-14(15(19)8-11)12(2)18-9-13-4-3-5-16-17(13)21-10-20-16/h3-8,12,18-19H,9-10H2,1-2H3
InChIKeyAORQKMXWCYOVPI-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.28
Rot. Bonds4

About 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol

2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol (PubChem CID 61212273) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol
PubChem CID61212273
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NCc2cccc3c2OCO3)c(O)c1
InChIInChI=1S/C17H19NO3/c1-11-6-7-14(15(19)8-11)12(2)18-9-13-4-3-5-16-17(13)21-10-20-16/h3-8,12,18-19H,9-10H2,1-2H3
InChIKeyAORQKMXWCYOVPI-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-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol
CID 63068178
2-[1-[(2-hydroxyphenyl)methylamino]ethyl]-5-methylphenol
CID 104582169
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 43583627
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine
CID 94152295
(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81347629
(1R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81348346
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81364742
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol?
The IUPAC name of 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol (CID 61212273) is 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol is Cc1ccc(C(C)NCc2cccc3c2OCO3)c(O)c1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol?
The InChIKey is AORQKMXWCYOVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-6-7-14(15(19)8-11)12(2)18-9-13-4-3-5-16-17(13)21-10-20-16/h3-8,12,18-19H,9-10H2,1-2H3.
What are the key properties of 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol?
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-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-4-ylmethylamino)ethyl]-5-methylphenol is sourced from PubChem (CID 61212273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).