(2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine

C21H21N3O4 — CID 58319826

IUPAC(2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine
SMILESC/C(CN(Cc1ccccc1)Cc1ccco1)=N\Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O4/c1-17(22-28-20-11-9-19(10-12-20)24(25)26)14-23(16-21-8-5-13-27-21)15-18-6-3-2-4-7-18/h2-13H,14-16H2,1H3/b22-17+
InChIKeyHGZWRWAEXWYKRA-OQKWZONESA-N
MW379.42 g/mol
LogP4.64
Rot. Bonds9

About (2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine

(2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine (PubChem CID 58319826) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine.

Molecular Properties

Compound Name(2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine
PubChem CID58319826
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine
SMILESC/C(CN(Cc1ccccc1)Cc1ccco1)=N\Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O4/c1-17(22-28-20-11-9-19(10-12-20)24(25)26)14-23(16-21-8-5-13-27-21)15-18-6-3-2-4-7-18/h2-13H,14-16H2,1H3/b22-17+
InChIKeyHGZWRWAEXWYKRA-OQKWZONESA-N
XLogP4.64
TPSA81.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine?
The IUPAC name of (2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine (CID 58319826) is (2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine.
What is the SMILES notation for (2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine?
The canonical SMILES for (2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine is C/C(CN(Cc1ccccc1)Cc1ccco1)=N\Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine?
The InChIKey is HGZWRWAEXWYKRA-OQKWZONESA-N. The full InChI is InChI=1S/C21H21N3O4/c1-17(22-28-20-11-9-19(10-12-20)24(25)26)14-23(16-21-8-5-13-27-21)15-18-6-3-2-4-7-18/h2-13H,14-16H2,1H3/b22-17+.
What are the key properties of (2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine?
(2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine has a molecular weight of 379.42 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-benzyl-N-(furan-2-ylmethyl)-2-(4-nitrophenoxy)iminopropan-1-amine is sourced from PubChem (CID 58319826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).