1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine

C13H19N3O4 — CID 83007937

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine
SMILESCOc1cc(N2CCCC(N)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H19N3O4/c1-19-12-6-10(15-5-3-4-9(14)8-15)11(16(17)18)7-13(12)20-2/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyHQXYPHUMXFCUJB-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.54
Rot. Bonds4

About 1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine

1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine (PubChem CID 83007937) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine
PubChem CID83007937
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine
SMILESCOc1cc(N2CCCC(N)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H19N3O4/c1-19-12-6-10(15-5-3-4-9(14)8-15)11(16(17)18)7-13(12)20-2/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyHQXYPHUMXFCUJB-UHFFFAOYSA-N
XLogP1.54
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454460
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-amine
CID 66101647
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425
1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane
CID 133378915
1-(2-bromo-5-methoxy-4-nitrophenyl)-3-methylpiperidine
CID 169490487
6-[(3R)-3-aminopiperidin-1-yl]-5-nitro-1,3-dihydroindol-2-one
CID 102986412

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine (CID 83007937) is 1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine is COc1cc(N2CCCC(N)C2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine?
The InChIKey is HQXYPHUMXFCUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-19-12-6-10(15-5-3-4-9(14)8-15)11(16(17)18)7-13(12)20-2/h6-7,9H,3-5,8,14H2,1-2H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine?
1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine has a molecular weight of 281.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine is sourced from PubChem (CID 83007937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).