N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C18H20BrNO4 — CID 979681

IUPACN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OC
InChIInChI=1S/C18H20BrNO4/c1-3-22-17-9-12(8-14(19)18(17)21-2)11-20-13-4-5-15-16(10-13)24-7-6-23-15/h4-5,8-10,20H,3,6-7,11H2,1-2H3
InChIKeyGCBNHXWNEWVMBQ-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.24
Rot. Bonds6

About N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 979681) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID979681
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OC
InChIInChI=1S/C18H20BrNO4/c1-3-22-17-9-12(8-14(19)18(17)21-2)11-20-13-4-5-15-16(10-13)24-7-6-23-15/h4-5,8-10,20H,3,6-7,11H2,1-2H3
InChIKeyGCBNHXWNEWVMBQ-UHFFFAOYSA-N
XLogP4.24
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 979681) is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is GCBNHXWNEWVMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-3-22-17-9-12(8-14(19)18(17)21-2)11-20-13-4-5-15-16(10-13)24-7-6-23-15/h4-5,8-10,20H,3,6-7,11H2,1-2H3.
What are the key properties of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 394.27 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 979681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).