N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine

C13H19N3O4 — CID 110507305

IUPACN-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine
SMILESCCCOc1c(OCC)cc(/C=N/NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-4-6-20-13-11(16(17)18)7-10(9-15-14-3)8-12(13)19-5-2/h7-9,14H,4-6H2,1-3H3/b15-9+
InChIKeyFZHXMUNGZKYFBI-OQLLNIDSSA-N
MW281.31 g/mol
LogP2.34
Rot. Bonds8

About N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine

N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine (PubChem CID 110507305) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine
PubChem CID110507305
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine
SMILESCCCOc1c(OCC)cc(/C=N/NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-4-6-20-13-11(16(17)18)7-10(9-15-14-3)8-12(13)19-5-2/h7-9,14H,4-6H2,1-3H3/b15-9+
InChIKeyFZHXMUNGZKYFBI-OQLLNIDSSA-N
XLogP2.34
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517324
4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline
CID 50887152
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511910
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506874
3-ethoxy-4-hexoxy-5-nitrobenzaldehyde
CID 82057261
4-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519762
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926
N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 110529774

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine?
The IUPAC name of N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine (CID 110507305) is N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine.
What is the SMILES notation for N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine?
The canonical SMILES for N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine is CCCOc1c(OCC)cc(/C=N/NC)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine?
The InChIKey is FZHXMUNGZKYFBI-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-6-20-13-11(16(17)18)7-10(9-15-14-3)8-12(13)19-5-2/h7-9,14H,4-6H2,1-3H3/b15-9+.
What are the key properties of N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine?
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine has a molecular weight of 281.31 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine is sourced from PubChem (CID 110507305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).