3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline

C14H21N3O4 — CID 80744392

IUPAC3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline
SMILESCOc1cc(NCCOC2CCNCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-20-14-9-11(8-12(10-14)17(18)19)16-6-7-21-13-2-4-15-5-3-13/h8-10,13,15-16H,2-7H2,1H3
InChIKeyKJBZISSQONKDOH-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.78
Rot. Bonds7

About 3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline

3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline (PubChem CID 80744392) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline.

Molecular Properties

Compound Name3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline
PubChem CID80744392
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline
SMILESCOc1cc(NCCOC2CCNCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-20-14-9-11(8-12(10-14)17(18)19)16-6-7-21-13-2-4-15-5-3-13/h8-10,13,15-16H,2-7H2,1H3
InChIKeyKJBZISSQONKDOH-UHFFFAOYSA-N
XLogP1.78
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80846115
2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
CID 80736437
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
2-(3-methoxy-5-nitroanilino)ethanesulfonamide
CID 80724085
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80724268
N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80724901
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817
3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide
CID 133308700
3-[(3-methoxy-5-nitrophenyl)methoxy]-4-methylpiperidine
CID 102954203

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline?
The IUPAC name of 3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline (CID 80744392) is 3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline.
What is the SMILES notation for 3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline?
The canonical SMILES for 3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline is COc1cc(NCCOC2CCNCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline?
The InChIKey is KJBZISSQONKDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-20-14-9-11(8-12(10-14)17(18)19)16-6-7-21-13-2-4-15-5-3-13/h8-10,13,15-16H,2-7H2,1H3.
What are the key properties of 3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline?
3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline has a molecular weight of 295.34 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline is sourced from PubChem (CID 80744392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).