N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid

C17H18N2O7 — CID 2935371

IUPACN-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccccc1OCCNCc1ccccc1
InChIInChI=1S/C15H16N2O3.C2H2O4/c18-17(19)14-8-4-5-9-15(14)20-11-10-16-12-13-6-2-1-3-7-13;3-1(4)2(5)6/h1-9,16H,10-12H2;(H,3,4)(H,5,6)
InChIKeyNOMLBWOTNQAYLH-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.92
Rot. Bonds7

About N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid

N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid (PubChem CID 2935371) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid
PubChem CID2935371
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC NameN-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccccc1OCCNCc1ccccc1
InChIInChI=1S/C15H16N2O3.C2H2O4/c18-17(19)14-8-4-5-9-15(14)20-11-10-16-12-13-6-2-1-3-7-13;3-1(4)2(5)6/h1-9,16H,10-12H2;(H,3,4)(H,5,6)
InChIKeyNOMLBWOTNQAYLH-UHFFFAOYSA-N
XLogP1.92
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[2-(benzylamino)ethoxy]-N-methyl-6-nitroaniline
CID 18691469
2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid
CID 71156702
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid
CID 2922259
(2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid
CID 122100115
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline
CID 23291462
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
N-benzyl-2-(2-propoxyphenoxy)ethanamine
CID 62573087
N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine
CID 61030640
N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid
CID 2934321

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid (CID 2935371) is N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1OCCNCc1ccccc1.
What is the InChIKey of N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid?
The InChIKey is NOMLBWOTNQAYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3.C2H2O4/c18-17(19)14-8-4-5-9-15(14)20-11-10-16-12-13-6-2-1-3-7-13;3-1(4)2(5)6/h1-9,16H,10-12H2;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid?
N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid has a molecular weight of 362.34 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid is sourced from PubChem (CID 2935371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).