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

C18H20N2O8 — CID 24747453

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine;oxalic acid
SMILESCOc1ccc(CNCc2ccc([N+](=O)[O-])cc2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H18N2O4.C2H2O4/c1-21-15-8-5-13(9-16(15)22-2)11-17-10-12-3-6-14(7-4-12)18(19)20;3-1(4)2(5)6/h3-9,17H,10-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHGUHFLBTZYGFGE-UHFFFAOYSA-N
MW392.36 g/mol
LogP2.06
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine;oxalic acid (PubChem CID 24747453) has the molecular formula C18H20N2O8 and a molecular weight of 392.36 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine;oxalic acid.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine;oxalic acid
PubChem CID24747453
Molecular FormulaC18H20N2O8
Molecular Weight392.36 g/mol
Exact Mass392.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine;oxalic acid
SMILESCOc1ccc(CNCc2ccc([N+](=O)[O-])cc2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H18N2O4.C2H2O4/c1-21-15-8-5-13(9-16(15)22-2)11-17-10-12-3-6-14(7-4-12)18(19)20;3-1(4)2(5)6/h3-9,17H,10-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHGUHFLBTZYGFGE-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 N-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine;oxalic acid?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine;oxalic acid (CID 24747453) is N-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine;oxalic acid.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine;oxalic acid?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine;oxalic acid is COc1ccc(CNCc2ccc([N+](=O)[O-])cc2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine;oxalic acid?
The InChIKey is HGUHFLBTZYGFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4.C2H2O4/c1-21-15-8-5-13(9-16(15)22-2)11-17-10-12-3-6-14(7-4-12)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 N-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine;oxalic acid?
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)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 N-[(3,4-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)methanamine;oxalic acid is sourced from PubChem (CID 24747453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).