N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline

C15H23N3O2 — CID 43080890

IUPACN-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
SMILESCC1CCCCN1CCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-13-7-4-5-11-17(13)12-6-10-16-14-8-2-3-9-15(14)18(19)20/h2-3,8-9,13,16H,4-7,10-12H2,1H3
InChIKeyJICQGBFEGLSJRK-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.27
Rot. Bonds6

About N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline

N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline (PubChem CID 43080890) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
PubChem CID43080890
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
SMILESCC1CCCCN1CCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-13-7-4-5-11-17(13)12-6-10-16-14-8-2-3-9-15(14)18(19)20/h2-3,8-9,13,16H,4-7,10-12H2,1H3
InChIKeyJICQGBFEGLSJRK-UHFFFAOYSA-N
XLogP3.27
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline?
The IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline (CID 43080890) is N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline.
What is the SMILES notation for N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline?
The canonical SMILES for N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline is CC1CCCCN1CCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline?
The InChIKey is JICQGBFEGLSJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-13-7-4-5-11-17(13)12-6-10-16-14-8-2-3-9-15(14)18(19)20/h2-3,8-9,13,16H,4-7,10-12H2,1H3.
What are the key properties of N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline?
N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline has a molecular weight of 277.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline is sourced from PubChem (CID 43080890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).