2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline

C13H19N3O3 — CID 107351652

IUPAC2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline
SMILESCOC1CCCN(Cc2cccc([N+](=O)[O-])c2N)C1
InChIInChI=1S/C13H19N3O3/c1-19-11-5-3-7-15(9-11)8-10-4-2-6-12(13(10)14)16(17)18/h2,4,6,11H,3,5,7-9,14H2,1H3
InChIKeySAHRUHFESIXBGX-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.79
Rot. Bonds4

About 2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline

2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline (PubChem CID 107351652) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline
PubChem CID107351652
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline
SMILESCOC1CCCN(Cc2cccc([N+](=O)[O-])c2N)C1
InChIInChI=1S/C13H19N3O3/c1-19-11-5-3-7-15(9-11)8-10-4-2-6-12(13(10)14)16(17)18/h2,4,6,11H,3,5,7-9,14H2,1H3
InChIKeySAHRUHFESIXBGX-UHFFFAOYSA-N
XLogP1.79
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
CID 107350908
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 107351418
methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344
4-[(3-methoxypiperidin-1-yl)methyl]-2-methyl-1H-indole
CID 71133239
2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350725
1-[(2-fluorophenyl)methyl]-3-methoxypiperidine
CID 136523280
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline?
The IUPAC name of 2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline (CID 107351652) is 2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline?
The canonical SMILES for 2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline is COC1CCCN(Cc2cccc([N+](=O)[O-])c2N)C1.
What is the InChIKey of 2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline?
The InChIKey is SAHRUHFESIXBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-11-5-3-7-15(9-11)8-10-4-2-6-12(13(10)14)16(17)18/h2,4,6,11H,3,5,7-9,14H2,1H3.
What are the key properties of 2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline?
2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline has a molecular weight of 265.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 107351652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).