8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine

C15H13Cl2NO3 — CID 60801080

IUPAC8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine
SMILESNc1cc2c(c(COc3c(Cl)cccc3Cl)c1)OCOC2
InChIInChI=1S/C15H13Cl2NO3/c16-12-2-1-3-13(17)15(12)20-7-10-5-11(18)4-9-6-19-8-21-14(9)10/h1-5H,6-8,18H2
InChIKeyWHSXWAYWZBJZFF-UHFFFAOYSA-N
MW326.18 g/mol
LogP4.02
Rot. Bonds3

About 8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine

8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine (PubChem CID 60801080) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is 8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine.

Molecular Properties

Compound Name8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine
PubChem CID60801080
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine
SMILESNc1cc2c(c(COc3c(Cl)cccc3Cl)c1)OCOC2
InChIInChI=1S/C15H13Cl2NO3/c16-12-2-1-3-13(17)15(12)20-7-10-5-11(18)4-9-6-19-8-21-14(9)10/h1-5H,6-8,18H2
InChIKeyWHSXWAYWZBJZFF-UHFFFAOYSA-N
XLogP4.02
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[(2-chloro-6-fluorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine
CID 83052477
8-[(2-chlorophenyl)methoxymethyl]-4H-1,3-benzodioxin-6-amine
CID 29062536
8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine
CID 43327285
8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine
CID 43148396
(Z)-N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-1-(2,3-dichlorophenyl)methanimine
CID 7701444
8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine
CID 64728367
6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine
CID 7466968
8-[[methoxy(methyl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 43627572
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
CID 45394172
3,5-dichloro-4-[(3-chloro-2-fluorophenyl)methoxy]aniline
CID 102855336
4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol
CID 107733770
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one
CID 62880650

Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine?
The IUPAC name of 8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine (CID 60801080) is 8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine.
What is the SMILES notation for 8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine?
The canonical SMILES for 8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine is Nc1cc2c(c(COc3c(Cl)cccc3Cl)c1)OCOC2.
What is the InChIKey of 8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine?
The InChIKey is WHSXWAYWZBJZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c16-12-2-1-3-13(17)15(12)20-7-10-5-11(18)4-9-6-19-8-21-14(9)10/h1-5H,6-8,18H2.
What are the key properties of 8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine?
8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine has a molecular weight of 326.18 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine is sourced from PubChem (CID 60801080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).