1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid

C20H25NO8 — CID 24746839

IUPAC1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid
SMILESCOc1cc(CNCc2cc(OC)ccc2OC)cc(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NO4.C2H2O4/c1-20-15-5-6-18(23-4)14(9-15)12-19-11-13-7-16(21-2)10-17(8-13)22-3;3-1(4)2(5)6/h5-10,19H,11-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyNBTBCBVMAAMAFZ-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.17
Rot. Bonds8

About 1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid

1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid (PubChem CID 24746839) has the molecular formula C20H25NO8 and a molecular weight of 407.42 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid
PubChem CID24746839
Molecular FormulaC20H25NO8
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid
SMILESCOc1cc(CNCc2cc(OC)ccc2OC)cc(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NO4.C2H2O4/c1-20-15-5-6-18(23-4)14(9-15)12-19-11-13-7-16(21-2)10-17(8-13)22-3;3-1(4)2(5)6/h5-10,19H,11-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyNBTBCBVMAAMAFZ-UHFFFAOYSA-N
XLogP2.17
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid (CID 24746839) is 1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid is COc1cc(CNCc2cc(OC)ccc2OC)cc(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid?
The InChIKey is NBTBCBVMAAMAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4.C2H2O4/c1-20-15-5-6-18(23-4)14(9-15)12-19-11-13-7-16(21-2)10-17(8-13)22-3;3-1(4)2(5)6/h5-10,19H,11-12H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid?
1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid has a molecular weight of 407.42 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]methanamine;oxalic acid is sourced from PubChem (CID 24746839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).