N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline

C16H25N3O2 — CID 114597876

IUPACN-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline
SMILESCCNc1cccc(N2CC(C)CC(C)C2C)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-5-17-14-7-6-8-15(16(14)19(20)21)18-10-11(2)9-12(3)13(18)4/h6-8,11-13,17H,5,9-10H2,1-4H3
InChIKeyAORTYYCFZBLCFH-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.90
Rot. Bonds4

About N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline

N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline (PubChem CID 114597876) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline
PubChem CID114597876
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline
SMILESCCNc1cccc(N2CC(C)CC(C)C2C)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-5-17-14-7-6-8-15(16(14)19(20)21)18-10-11(2)9-12(3)13(18)4/h6-8,11-13,17H,5,9-10H2,1-4H3
InChIKeyAORTYYCFZBLCFH-UHFFFAOYSA-N
XLogP3.90
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.90
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 N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline?
The IUPAC name of N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline (CID 114597876) is N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline.
What is the SMILES notation for N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline?
The canonical SMILES for N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline is CCNc1cccc(N2CC(C)CC(C)C2C)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline?
The InChIKey is AORTYYCFZBLCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-5-17-14-7-6-8-15(16(14)19(20)21)18-10-11(2)9-12(3)13(18)4/h6-8,11-13,17H,5,9-10H2,1-4H3.
What are the key properties of N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline?
N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline has a molecular weight of 291.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline is sourced from PubChem (CID 114597876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).