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

C15H20ClN3O3 — CID 119436072

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
SMILESCC(N)C1CCCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H20ClN3O3/c1-10(17)14-4-2-3-7-18(14)15(20)8-11-5-6-12(19(21)22)9-13(11)16/h5-6,9-10,14H,2-4,7-8,17H2,1H3
InChIKeyAVFZOUFLNRGJPT-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.52
Rot. Bonds4

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

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone (PubChem CID 119436072) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
PubChem CID119436072
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
SMILESCC(N)C1CCCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H20ClN3O3/c1-10(17)14-4-2-3-7-18(14)15(20)8-11-5-6-12(19(21)22)9-13(11)16/h5-6,9-10,14H,2-4,7-8,17H2,1H3
InChIKeyAVFZOUFLNRGJPT-UHFFFAOYSA-N
XLogP2.52
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.52
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-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-nitrophenyl)ethanone
CID 119435716
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119434426
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 63255250
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
CID 119594740
1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356559
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 119434799
1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 86783289
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119434490
1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride
CID 119437225
2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026527
[2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119437346

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone (CID 119436072) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone is CC(N)C1CCCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone?
The InChIKey is AVFZOUFLNRGJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-10(17)14-4-2-3-7-18(14)15(20)8-11-5-6-12(19(21)22)9-13(11)16/h5-6,9-10,14H,2-4,7-8,17H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone has a molecular weight of 325.80 g/mol, XLogP of 2.52, 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-(2-chloro-4-nitrophenyl)ethanone is sourced from PubChem (CID 119436072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).