2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine

C15H23N3O2 — CID 82043412

IUPAC2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine
SMILESCC1CC(C)CN(C(CN)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H23N3O2/c1-11-7-12(2)10-17(9-11)15(8-16)13-3-5-14(6-4-13)18(19)20/h3-6,11-12,15H,7-10,16H2,1-2H3
InChIKeyUUAAUKUQCLRHMW-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.57
Rot. Bonds4

About 2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine

2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine (PubChem CID 82043412) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound Name2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine
PubChem CID82043412
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine
SMILESCC1CC(C)CN(C(CN)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H23N3O2/c1-11-7-12(2)10-17(9-11)15(8-16)13-3-5-14(6-4-13)18(19)20/h3-6,11-12,15H,7-10,16H2,1-2H3
InChIKeyUUAAUKUQCLRHMW-UHFFFAOYSA-N
XLogP2.57
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine?
The IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine (CID 82043412) is 2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for 2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for 2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine is CC1CC(C)CN(C(CN)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine?
The InChIKey is UUAAUKUQCLRHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-7-12(2)10-17(9-11)15(8-16)13-3-5-14(6-4-13)18(19)20/h3-6,11-12,15H,7-10,16H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine?
2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine has a molecular weight of 277.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 82043412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).