4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol

C17H19NO3 — CID 28831979

IUPAC4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
SMILESCc1cc(CNCc2ccc3c(c2)OCO3)cc(C)c1O
InChIInChI=1S/C17H19NO3/c1-11-5-14(6-12(2)17(11)19)9-18-8-13-3-4-15-16(7-13)21-10-20-15/h3-7,18-19H,8-10H2,1-2H3
InChIKeyRADOSDCCNKHLRN-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.03
Rot. Bonds4

About 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol

4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol (PubChem CID 28831979) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
PubChem CID28831979
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
SMILESCc1cc(CNCc2ccc3c(c2)OCO3)cc(C)c1O
InChIInChI=1S/C17H19NO3/c1-11-5-14(6-12(2)17(11)19)9-18-8-13-3-4-15-16(7-13)21-10-20-15/h3-7,18-19H,8-10H2,1-2H3
InChIKeyRADOSDCCNKHLRN-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium
CID 173332803
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
CID 112722432
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480280
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol (CID 28831979) is 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol is Cc1cc(CNCc2ccc3c(c2)OCO3)cc(C)c1O.
What is the InChIKey of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol?
The InChIKey is RADOSDCCNKHLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-5-14(6-12(2)17(11)19)9-18-8-13-3-4-15-16(7-13)21-10-20-15/h3-7,18-19H,8-10H2,1-2H3.
What are the key properties of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol?
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol has a molecular weight of 285.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol is sourced from PubChem (CID 28831979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).