8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine

C16H17NO3 — CID 43148396

IUPAC8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine
SMILESNc1cc2c(c(COCc3ccccc3)c1)OCOC2
InChIInChI=1S/C16H17NO3/c17-15-6-13(16-14(7-15)10-19-11-20-16)9-18-8-12-4-2-1-3-5-12/h1-7H,8-11,17H2
InChIKeyLJDQUQXPBCEWMB-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.85
Rot. Bonds4

About 8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine

8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine (PubChem CID 43148396) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine.

Molecular Properties

Compound Name8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine
PubChem CID43148396
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine
SMILESNc1cc2c(c(COCc3ccccc3)c1)OCOC2
InChIInChI=1S/C16H17NO3/c17-15-6-13(16-14(7-15)10-19-11-20-16)9-18-8-12-4-2-1-3-5-12/h1-7H,8-11,17H2
InChIKeyLJDQUQXPBCEWMB-UHFFFAOYSA-N
XLogP2.85
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.85
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-chlorophenyl)methoxymethyl]-4H-1,3-benzodioxin-6-amine
CID 29062536
8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine
CID 60801080
8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine
CID 64728367
8-[[methoxy(methyl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 43627572
4-(phenylmethoxymethyl)aniline
CID 11701294
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62334002
2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol
CID 61425174
8-[[methyl-(3-methylcyclohexyl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 61443700
CID 66734377
CID 66734377
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpiperazine-2,5-dione
CID 79936425
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one
CID 63103016

Frequently Asked Questions

What is the IUPAC name of 8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine?
The IUPAC name of 8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine (CID 43148396) is 8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine.
What is the SMILES notation for 8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine?
The canonical SMILES for 8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine is Nc1cc2c(c(COCc3ccccc3)c1)OCOC2.
What is the InChIKey of 8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine?
The InChIKey is LJDQUQXPBCEWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c17-15-6-13(16-14(7-15)10-19-11-20-16)9-18-8-12-4-2-1-3-5-12/h1-7H,8-11,17H2.
What are the key properties of 8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine?
8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine has a molecular weight of 271.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine is sourced from PubChem (CID 43148396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).