N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine

C12H19N3O3 — CID 63638343

IUPACN-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine
SMILESCCN(Cc1ccc([N+](=O)[O-])o1)C1CCCNC1
InChIInChI=1S/C12H19N3O3/c1-2-14(10-4-3-7-13-8-10)9-11-5-6-12(18-11)15(16)17/h5-6,10,13H,2-4,7-9H2,1H3
InChIKeyCLFJYTJXYDZWDX-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.76
Rot. Bonds5

About N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine

N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine (PubChem CID 63638343) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine.

Molecular Properties

Compound NameN-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine
PubChem CID63638343
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine
SMILESCCN(Cc1ccc([N+](=O)[O-])o1)C1CCCNC1
InChIInChI=1S/C12H19N3O3/c1-2-14(10-4-3-7-13-8-10)9-11-5-6-12(18-11)15(16)17/h5-6,10,13H,2-4,7-9H2,1H3
InChIKeyCLFJYTJXYDZWDX-UHFFFAOYSA-N
XLogP1.76
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine
CID 63301113
N-[(5-nitrofuran-2-yl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106639706
N-ethyl-N-[(2-nitrophenyl)methyl]piperidin-3-amine
CID 55247967
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-3-amine
CID 79580147
N-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine
CID 103351309
N-[(5-bromofuran-2-yl)methyl]-N-propylpiperidin-3-amine
CID 63638455
N-ethyl-5-nitro-N-piperidin-3-ylpyrimidin-2-amine
CID 63638105
3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine
CID 62357016
4-[[ethyl(piperidin-3-yl)amino]methyl]phenol
CID 63643977
N-[(2,6-dichlorophenyl)methyl]-N-ethylpiperidin-3-amine
CID 63643457
N-ethyl-6-nitro-N-piperidin-3-ylpyridin-3-amine
CID 55244163
N-ethyl-N-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 63636312

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine?
The IUPAC name of N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine (CID 63638343) is N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine.
What is the SMILES notation for N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine?
The canonical SMILES for N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine is CCN(Cc1ccc([N+](=O)[O-])o1)C1CCCNC1.
What is the InChIKey of N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine?
The InChIKey is CLFJYTJXYDZWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-14(10-4-3-7-13-8-10)9-11-5-6-12(18-11)15(16)17/h5-6,10,13H,2-4,7-9H2,1H3.
What are the key properties of N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine?
N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine has a molecular weight of 253.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine is sourced from PubChem (CID 63638343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).