2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline

C15H23N3O3 — CID 43717733

IUPAC2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NC(C)C1CCN(C)CC1
InChIInChI=1S/C15H23N3O3/c1-11(12-6-8-17(2)9-7-12)16-14-10-13(18(19)20)4-5-15(14)21-3/h4-5,10-12,16H,6-9H2,1-3H3
InChIKeyLAAICNHMCOVEMS-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.75
Rot. Bonds5

About 2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline

2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline (PubChem CID 43717733) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline.

Molecular Properties

Compound Name2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
PubChem CID43717733
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NC(C)C1CCN(C)CC1
InChIInChI=1S/C15H23N3O3/c1-11(12-6-8-17(2)9-7-12)16-14-10-13(18(19)20)4-5-15(14)21-3/h4-5,10-12,16H,6-9H2,1-3H3
InChIKeyLAAICNHMCOVEMS-UHFFFAOYSA-N
XLogP2.75
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-chloro-2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 43307747
2-methoxy-5-nitro-N-pentan-2-ylaniline
CID 43717779
2-methoxy-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43717772
(3R)-N-(2-methoxy-5-nitrophenyl)-1-methylpiperidine-3-carboxamide
CID 99970147
2-methyl-N-[1-(1-methylpiperidin-3-yl)ethyl]-5-nitroaniline
CID 43718443
2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 43717786
N-hexan-2-yl-2-methoxy-5-nitroaniline
CID 43785353
N-heptan-2-yl-2-methoxy-5-nitroaniline
CID 43717718
4-[(2-methoxy-4-nitrophenoxy)methyl]-1-methylpiperidine
CID 59815628
N-(1-cyclopentylethyl)-2-methyl-4-nitroaniline
CID 62632277
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016
N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine
CID 43717817

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline?
The IUPAC name of 2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline (CID 43717733) is 2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline.
What is the SMILES notation for 2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline?
The canonical SMILES for 2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NC(C)C1CCN(C)CC1.
What is the InChIKey of 2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline?
The InChIKey is LAAICNHMCOVEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(12-6-8-17(2)9-7-12)16-14-10-13(18(19)20)4-5-15(14)21-3/h4-5,10-12,16H,6-9H2,1-3H3.
What are the key properties of 2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline?
2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline has a molecular weight of 293.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline is sourced from PubChem (CID 43717733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).