1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone

C15H21N3O3 — CID 63255250

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCC(N)C1CCCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21N3O3/c1-11(16)14-4-2-3-9-17(14)15(19)10-12-5-7-13(8-6-12)18(20)21/h5-8,11,14H,2-4,9-10,16H2,1H3
InChIKeyKUIMQPULQIAAKW-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.87
Rot. Bonds4

About 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 63255250) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID63255250
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCC(N)C1CCCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21N3O3/c1-11(16)14-4-2-3-9-17(14)15(19)10-12-5-7-13(8-6-12)18(20)21/h5-8,11,14H,2-4,9-10,16H2,1H3
InChIKeyKUIMQPULQIAAKW-UHFFFAOYSA-N
XLogP1.87
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.87
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

1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 86783289
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 63255198
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-nitrophenyl)ethanone
CID 119435716
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119436072
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride
CID 119435666
1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride
CID 119437225
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 119434799
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone;hydrochloride
CID 119436366
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119434490
[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119436422

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone (CID 63255250) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone is CC(N)C1CCCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is KUIMQPULQIAAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(16)14-4-2-3-9-17(14)15(19)10-12-5-7-13(8-6-12)18(20)21/h5-8,11,14H,2-4,9-10,16H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 291.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 63255250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).