4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol

C16H18N2O3 — CID 107733770

IUPAC4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol
SMILESCN(Cc1cc(N)cc2c1OCOC2)c1ccc(O)cc1
InChIInChI=1S/C16H18N2O3/c1-18(14-2-4-15(19)5-3-14)8-11-6-13(17)7-12-9-20-10-21-16(11)12/h2-7,19H,8-10,17H2,1H3
InChIKeyVQXSHQHTGKZXKM-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.48
Rot. Bonds3

About 4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol

4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol (PubChem CID 107733770) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol.

Molecular Properties

Compound Name4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol
PubChem CID107733770
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol
SMILESCN(Cc1cc(N)cc2c1OCOC2)c1ccc(O)cc1
InChIInChI=1S/C16H18N2O3/c1-18(14-2-4-15(19)5-3-14)8-11-6-13(17)7-12-9-20-10-21-16(11)12/h2-7,19H,8-10,17H2,1H3
InChIKeyVQXSHQHTGKZXKM-UHFFFAOYSA-N
XLogP2.48
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62334002
8-[[methoxy(methyl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 43627572
8-[[methyl(pentan-3-yl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 43570602
8-[[methyl-(3-methylcyclohexyl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 61443700
8-[[methyl(oxolan-3-yl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 82732530
2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol
CID 61425174
4-[(5-amino-2-methoxyphenyl)methyl-methylamino]phenol
CID 107733778
8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine
CID 43148396
8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine
CID 64728367
8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine
CID 43327285
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one
CID 62880650
8-[(2-chlorophenyl)methoxymethyl]-4H-1,3-benzodioxin-6-amine
CID 29062536

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol?
The IUPAC name of 4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol (CID 107733770) is 4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol.
What is the SMILES notation for 4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol?
The canonical SMILES for 4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol is CN(Cc1cc(N)cc2c1OCOC2)c1ccc(O)cc1.
What is the InChIKey of 4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol?
The InChIKey is VQXSHQHTGKZXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-18(14-2-4-15(19)5-3-14)8-11-6-13(17)7-12-9-20-10-21-16(11)12/h2-7,19H,8-10,17H2,1H3.
What are the key properties of 4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol?
4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol has a molecular weight of 286.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol is sourced from PubChem (CID 107733770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).