4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol

C17H19NO3 — CID 28932299

IUPAC4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
SMILESCc1cc(CNc2ccc3c(c2)OCCO3)cc(C)c1O
InChIInChI=1S/C17H19NO3/c1-11-7-13(8-12(2)17(11)19)10-18-14-3-4-15-16(9-14)21-6-5-20-15/h3-4,7-9,18-19H,5-6,10H2,1-2H3
InChIKeyMCIICGSZASCMRF-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.39
Rot. Bonds3

About 4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol

4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol (PubChem CID 28932299) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
PubChem CID28932299
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
SMILESCc1cc(CNc2ccc3c(c2)OCCO3)cc(C)c1O
InChIInChI=1S/C17H19NO3/c1-11-7-13(8-12(2)17(11)19)10-18-14-3-4-15-16(9-14)21-6-5-20-15/h3-4,7-9,18-19H,5-6,10H2,1-2H3
InChIKeyMCIICGSZASCMRF-UHFFFAOYSA-N
XLogP3.39
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol
CID 79886832
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
CID 28617768
2,6-dimethyl-4-[(4-methylanilino)methyl]phenol
CID 28932362
N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115652446
N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 102880645
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
CID 28831979
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79669951
N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104796664
4-[(4-ethylanilino)methyl]-2,6-dimethylphenol
CID 28932346
5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103233832
N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43646965
N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43823690

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol (CID 28932299) is 4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol is Cc1cc(CNc2ccc3c(c2)OCCO3)cc(C)c1O.
What is the InChIKey of 4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol?
The InChIKey is MCIICGSZASCMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-7-13(8-12(2)17(11)19)10-18-14-3-4-15-16(9-14)21-6-5-20-15/h3-4,7-9,18-19H,5-6,10H2,1-2H3.
What are the key properties of 4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol?
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol has a molecular weight of 285.34 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol is sourced from PubChem (CID 28932299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).