1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid

C18H20N2O8 — CID 24747125

IUPAC1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid
SMILESCOc1ccc(CNCc2ccccc2[N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H18N2O4.C2H2O4/c1-21-15-8-7-12(9-16(15)22-2)10-17-11-13-5-3-4-6-14(13)18(19)20;3-1(4)2(5)6/h3-9,17H,10-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGMFKYUYQZKIDIK-UHFFFAOYSA-N
MW392.36 g/mol
LogP2.06
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid

1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid (PubChem CID 24747125) has the molecular formula C18H20N2O8 and a molecular weight of 392.36 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid
PubChem CID24747125
Molecular FormulaC18H20N2O8
Molecular Weight392.36 g/mol
Exact Mass392.12
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid
SMILESCOc1ccc(CNCc2ccccc2[N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H18N2O4.C2H2O4/c1-21-15-8-7-12(9-16(15)22-2)10-17-11-13-5-3-4-6-14(13)18(19)20;3-1(4)2(5)6/h3-9,17H,10-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGMFKYUYQZKIDIK-UHFFFAOYSA-N
XLogP2.06
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid (CID 24747125) is 1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid is COc1ccc(CNCc2ccccc2[N+](=O)[O-])cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid?
The InChIKey is GMFKYUYQZKIDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4.C2H2O4/c1-21-15-8-7-12(9-16(15)22-2)10-17-11-13-5-3-4-6-14(13)18(19)20;3-1(4)2(5)6/h3-9,17H,10-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid?
1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid has a molecular weight of 392.36 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine;oxalic acid is sourced from PubChem (CID 24747125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).