[4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone

C15H20FN3O3 — CID 119520465

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC(C(C)N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20FN3O3/c1-9-7-12(16)8-13(14(9)19(21)22)15(20)18-5-3-11(4-6-18)10(2)17/h7-8,10-11H,3-6,17H2,1-2H3
InChIKeyQAMUUJARYZKRKY-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.24
Rot. Bonds3

About [4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone

[4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone (PubChem CID 119520465) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone
PubChem CID119520465
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC(C(C)N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20FN3O3/c1-9-7-12(16)8-13(14(9)19(21)22)15(20)18-5-3-11(4-6-18)10(2)17/h7-8,10-11H,3-6,17H2,1-2H3
InChIKeyQAMUUJARYZKRKY-UHFFFAOYSA-N
XLogP2.24
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.24
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

(5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541968
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 98523636
[4-(1-aminoethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 63595679
[4-(1-aminoethyl)piperidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119517342
[4-(1-aminoethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672038
1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-4-yl]ethanamine
CID 115509733
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63595851
N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
CID 119482021
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-fluorophenyl)methanone
CID 55216485
[4-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119519531
[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone
CID 119518219
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone (CID 119520465) is [4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone is Cc1cc(F)cc(C(=O)N2CCC(C(C)N)CC2)c1[N+](=O)[O-].
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone?
The InChIKey is QAMUUJARYZKRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O3/c1-9-7-12(16)8-13(14(9)19(21)22)15(20)18-5-3-11(4-6-18)10(2)17/h7-8,10-11H,3-6,17H2,1-2H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone?
[4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone has a molecular weight of 309.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone is sourced from PubChem (CID 119520465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).