N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid

C16H18N2O8 — CID 2922774

IUPACN-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCCNCc2ccco2)cc1
InChIInChI=1S/C14H16N2O4.C2H2O4/c17-16(18)12-4-6-13(7-5-12)19-10-2-8-15-11-14-3-1-9-20-14;3-1(4)2(5)6/h1,3-7,9,15H,2,8,10-11H2;(H,3,4)(H,5,6)
InChIKeyNAVLJGBWTJONNP-UHFFFAOYSA-N
MW366.33 g/mol
LogP1.90
Rot. Bonds8

About N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid

N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid (PubChem CID 2922774) has the molecular formula C16H18N2O8 and a molecular weight of 366.33 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid
PubChem CID2922774
Molecular FormulaC16H18N2O8
Molecular Weight366.33 g/mol
Exact Mass366.11
IUPAC NameN-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCCNCc2ccco2)cc1
InChIInChI=1S/C14H16N2O4.C2H2O4/c17-16(18)12-4-6-13(7-5-12)19-10-2-8-15-11-14-3-1-9-20-14;3-1(4)2(5)6/h1,3-7,9,15H,2,8,10-11H2;(H,3,4)(H,5,6)
InChIKeyNAVLJGBWTJONNP-UHFFFAOYSA-N
XLogP1.90
TPSA152.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

ethyl 4-[3-(furan-2-ylmethylamino)propoxy]benzoate;oxalic acid
CID 2923338
N-(furan-2-ylmethyl)-2-(4-methoxyphenoxy)ethanamine
CID 2299658
N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid
CID 2949061
1-(furan-2-ylmethyl)-3-(2-phenoxyethyl)urea
CID 47125764
N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)ethanamine;oxalic acid
CID 126477756
1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883092
(4-nitrophenyl) 3-(furan-2-yl)propanoate
CID 71581390
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
N,N'-bis(furan-2-ylmethyl)pentane-1,5-diamine
CID 170781680
N-(furan-2-ylmethyl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine
CID 54797964
2-(furan-2-ylmethylamino)-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 54818844
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid?
The IUPAC name of N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid (CID 2922774) is N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid?
The canonical SMILES for N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCCNCc2ccco2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid?
The InChIKey is NAVLJGBWTJONNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4.C2H2O4/c17-16(18)12-4-6-13(7-5-12)19-10-2-8-15-11-14-3-1-9-20-14;3-1(4)2(5)6/h1,3-7,9,15H,2,8,10-11H2;(H,3,4)(H,5,6).
What are the key properties of N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid?
N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid has a molecular weight of 366.33 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-(4-nitrophenoxy)propan-1-amine;oxalic acid is sourced from PubChem (CID 2922774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).