2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid

C17H17ClN2O6 — CID 17367916

IUPAC2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cccc(CNCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H15ClN2O2.C2H2O4/c16-14-6-4-12(5-7-14)8-9-17-11-13-2-1-3-15(10-13)18(19)20;3-1(4)2(5)6/h1-7,10,17H,8-9,11H2;(H,3,4)(H,5,6)
InChIKeyQAOFAVMFKWUYQJ-UHFFFAOYSA-N
MW380.78 g/mol
LogP2.74
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid

2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid (PubChem CID 17367916) has the molecular formula C17H17ClN2O6 and a molecular weight of 380.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid
PubChem CID17367916
Molecular FormulaC17H17ClN2O6
Molecular Weight380.78 g/mol
Exact Mass380.08
IUPAC Name2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cccc(CNCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H15ClN2O2.C2H2O4/c16-14-6-4-12(5-7-14)8-9-17-11-13-2-1-3-15(10-13)18(19)20;3-1(4)2(5)6/h1-7,10,17H,8-9,11H2;(H,3,4)(H,5,6)
InChIKeyQAOFAVMFKWUYQJ-UHFFFAOYSA-N
XLogP2.74
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid?
The IUPAC name of 2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid (CID 17367916) is 2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1cccc(CNCCc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid?
The InChIKey is QAOFAVMFKWUYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2.C2H2O4/c16-14-6-4-12(5-7-14)8-9-17-11-13-2-1-3-15(10-13)18(19)20;3-1(4)2(5)6/h1-7,10,17H,8-9,11H2;(H,3,4)(H,5,6).
What are the key properties of 2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid?
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid has a molecular weight of 380.78 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 17367916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).