2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone

C14H19N3O4 — CID 62116551

IUPAC2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone
SMILESNCc1ccc([N+](=O)[O-])c(OCC(=O)N2CCCCC2)c1
InChIInChI=1S/C14H19N3O4/c15-9-11-4-5-12(17(19)20)13(8-11)21-10-14(18)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-10,15H2
InChIKeyONPKQUFNLNBKNT-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.44
Rot. Bonds5

About 2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone

2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone (PubChem CID 62116551) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone
PubChem CID62116551
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone
SMILESNCc1ccc([N+](=O)[O-])c(OCC(=O)N2CCCCC2)c1
InChIInChI=1S/C14H19N3O4/c15-9-11-4-5-12(17(19)20)13(8-11)21-10-14(18)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-10,15H2
InChIKeyONPKQUFNLNBKNT-UHFFFAOYSA-N
XLogP1.44
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.44
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

4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 62116413
2-[4-(aminomethyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 28967218
2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone
CID 55147902
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide
CID 62116209
1-[2-(5-fluoro-2-nitrophenoxy)acetyl]piperidine-4-carboxamide
CID 8873562
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
CID 93212182
2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43137723
2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone
CID 43319820

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone (CID 62116551) is 2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone is NCc1ccc([N+](=O)[O-])c(OCC(=O)N2CCCCC2)c1.
What is the InChIKey of 2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone?
The InChIKey is ONPKQUFNLNBKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c15-9-11-4-5-12(17(19)20)13(8-11)21-10-14(18)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-10,15H2.
What are the key properties of 2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone?
2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone has a molecular weight of 293.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 62116551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).