1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid

C18H18BrNO7 — CID 24761107

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid
SMILESCOc1ccc(CNCc2ccc3c(c2)OCO3)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C16H16BrNO3.C2H2O4/c1-19-14-4-2-11(6-13(14)17)8-18-9-12-3-5-15-16(7-12)21-10-20-15;3-1(4)2(5)6/h2-7,18H,8-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyFFWPWJCUFAABLI-UHFFFAOYSA-N
MW440.25 g/mol
LogP2.63
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid

1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid (PubChem CID 24761107) has the molecular formula C18H18BrNO7 and a molecular weight of 440.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid
PubChem CID24761107
Molecular FormulaC18H18BrNO7
Molecular Weight440.25 g/mol
Exact Mass439.03
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid
SMILESCOc1ccc(CNCc2ccc3c(c2)OCO3)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C16H16BrNO3.C2H2O4/c1-19-14-4-2-11(6-13(14)17)8-18-9-12-3-5-15-16(7-12)21-10-20-15;3-1(4)2(5)6/h2-7,18H,8-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyFFWPWJCUFAABLI-UHFFFAOYSA-N
XLogP2.63
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.25
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid (CID 24761107) is 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid is COc1ccc(CNCc2ccc3c(c2)OCO3)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid?
The InChIKey is FFWPWJCUFAABLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3.C2H2O4/c1-19-14-4-2-11(6-13(14)17)8-18-9-12-3-5-15-16(7-12)21-10-20-15;3-1(4)2(5)6/h2-7,18H,8-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid?
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid has a molecular weight of 440.25 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine;oxalic acid is sourced from PubChem (CID 24761107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).