(E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine

C11H16N2O3 — CID 103093496

IUPAC(E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine
SMILESCCNC(C)/C(C)=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H16N2O3/c1-4-12-9(3)8(2)7-10-5-6-11(16-10)13(14)15/h5-7,9,12H,4H2,1-3H3/b8-7+
InChIKeyIJFUKMOXFFRGHH-BQYQJAHWSA-N
MW224.26 g/mol
LogP2.59
Rot. Bonds5

About (E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine

(E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine (PubChem CID 103093496) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine.

Molecular Properties

Compound Name(E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine
PubChem CID103093496
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine
SMILESCCNC(C)/C(C)=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H16N2O3/c1-4-12-9(3)8(2)7-10-5-6-11(16-10)13(14)15/h5-7,9,12H,4H2,1-3H3/b8-7+
InChIKeyIJFUKMOXFFRGHH-BQYQJAHWSA-N
XLogP2.59
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-ethyl-3-methyl-4-(5-methylfuran-2-yl)but-3-en-2-amine
CID 103093413
(E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine
CID 103092876
N-methyl-2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine
CID 79329289
(Z)-2-methyl-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 6934520
2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine
CID 79323180
3-(5-nitrofuran-2-yl)-N-propan-2-ylprop-2-en-1-amine
CID 79347381
N-[2-methyl-3-(5-nitrofuran-2-yl)prop-2-enyl]cyclopropanamine
CID 79340423
4-[(E)-1-(5-nitrofuran-2-yl)prop-1-en-2-yl]pyridine
CID 121015224
(Z)-2-(dipropylamino)-3-(5-nitrofuran-2-yl)prop-2-enehydrazide
CID 6434137
methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate
CID 20519566
azane;5-nitrofuran-2-carbaldehyde
CID 174516774
2-(2-carbamoylhydrazinyl)-3-(5-nitrofuran-2-yl)prop-2-enoic acid
CID 20981860

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine?
The IUPAC name of (E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine (CID 103093496) is (E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine.
What is the SMILES notation for (E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine?
The canonical SMILES for (E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine is CCNC(C)/C(C)=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine?
The InChIKey is IJFUKMOXFFRGHH-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-12-9(3)8(2)7-10-5-6-11(16-10)13(14)15/h5-7,9,12H,4H2,1-3H3/b8-7+.
What are the key properties of (E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine?
(E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine has a molecular weight of 224.26 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine is sourced from PubChem (CID 103093496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).