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

C15H21N3O3 — CID 63255057

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCCCC1C(C)N
InChIInChI=1S/C15H21N3O3/c1-10-9-12(18(20)21)6-7-13(10)15(19)17-8-4-3-5-14(17)11(2)16/h6-7,9,11,14H,3-5,8,16H2,1-2H3
InChIKeyQBAWEENPWKSQJY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.25
Rot. Bonds3

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

[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone (PubChem CID 63255057) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
PubChem CID63255057
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCCCC1C(C)N
InChIInChI=1S/C15H21N3O3/c1-10-9-12(18(20)21)6-7-13(10)15(19)17-8-4-3-5-14(17)11(2)16/h6-7,9,11,14H,3-5,8,16H2,1-2H3
InChIKeyQBAWEENPWKSQJY-UHFFFAOYSA-N
XLogP2.25
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.25
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

[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone;hydrochloride
CID 119436172
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534
[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 124591735
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-nitrophenyl)ethanone
CID 63255250
[2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119437346
[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106862126
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 119434799
[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119436422
[2-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-methylphenyl)methanone;hydrochloride
CID 119435193

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone (CID 63255057) is [2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone is Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCCCC1C(C)N.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The InChIKey is QBAWEENPWKSQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-9-12(18(20)21)6-7-13(10)15(19)17-8-4-3-5-14(17)11(2)16/h6-7,9,11,14H,3-5,8,16H2,1-2H3.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone has a molecular weight of 291.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 63255057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).