1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one

C15H19N3O3 — CID 76923156

IUPAC1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESNCC1CCN(C(=O)C=Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N3O3/c16-11-12-7-9-17(10-8-12)15(19)6-5-13-3-1-2-4-14(13)18(20)21/h1-6,12H,7-11,16H2
InChIKeyDPYHXXOHXYKVDB-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.81
Rot. Bonds4

About 1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one

1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 76923156) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID76923156
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESNCC1CCN(C(=O)C=Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N3O3/c16-11-12-7-9-17(10-8-12)15(19)6-5-13-3-1-2-4-14(13)18(20)21/h1-6,12H,7-11,16H2
InChIKeyDPYHXXOHXYKVDB-UHFFFAOYSA-N
XLogP1.81
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 35370633
[(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea
CID 51726244
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 77104404
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 126781123
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1314318
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 55779276
(E)-3-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022688
3-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 73422093
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (CID 76923156) is 1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one is NCC1CCN(C(=O)C=Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is DPYHXXOHXYKVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c16-11-12-7-9-17(10-8-12)15(19)6-5-13-3-1-2-4-14(13)18(20)21/h1-6,12H,7-11,16H2.
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 289.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 76923156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).