N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid

C14H20N2O8 — CID 90486184

IUPACN-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
SMILESCOc1cc(CNC(C)C)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C12H18N2O4.C2H2O4/c1-8(2)13-7-9-5-11(17-3)12(18-4)6-10(9)14(15)16;3-1(4)2(5)6/h5-6,8,13H,7H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyPBAGJWKSYIVCOF-UHFFFAOYSA-N
MW344.32 g/mol
LogP1.27
Rot. Bonds6

About N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid

N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid (PubChem CID 90486184) has the molecular formula C14H20N2O8 and a molecular weight of 344.32 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
PubChem CID90486184
Molecular FormulaC14H20N2O8
Molecular Weight344.32 g/mol
Exact Mass344.12
IUPAC NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
SMILESCOc1cc(CNC(C)C)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C12H18N2O4.C2H2O4/c1-8(2)13-7-9-5-11(17-3)12(18-4)6-10(9)14(15)16;3-1(4)2(5)6/h5-6,8,13H,7H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyPBAGJWKSYIVCOF-UHFFFAOYSA-N
XLogP1.27
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.27
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'}

Analyze N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 144773362
CID 144773362
4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
CID 163326602
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 119106640
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide
CID 89253886
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol
CID 83008622
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide
CID 43311692

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid?
The IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid (CID 90486184) is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid.
What is the SMILES notation for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid?
The canonical SMILES for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid is COc1cc(CNC(C)C)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O.
What is the InChIKey of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid?
The InChIKey is PBAGJWKSYIVCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4.C2H2O4/c1-8(2)13-7-9-5-11(17-3)12(18-4)6-10(9)14(15)16;3-1(4)2(5)6/h5-6,8,13H,7H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid?
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid has a molecular weight of 344.32 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid is sourced from PubChem (CID 90486184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).