[1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine

C15H23N3O3 — CID 80744262

IUPAC[1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine
SMILESCCCOc1cc(N2CCCC(CN)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-2-6-21-15-8-13(7-14(9-15)18(19)20)17-5-3-4-12(10-16)11-17/h7-9,12H,2-6,10-11,16H2,1H3
InChIKeyAFEORKXLCWICEK-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.56
Rot. Bonds6

About [1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine

[1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine (PubChem CID 80744262) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is [1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine
PubChem CID80744262
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name[1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine
SMILESCCCOc1cc(N2CCCC(CN)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-2-6-21-15-8-13(7-14(9-15)18(19)20)17-5-3-4-12(10-16)11-17/h7-9,12H,2-6,10-11,16H2,1H3
InChIKeyAFEORKXLCWICEK-UHFFFAOYSA-N
XLogP2.56
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of [1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine?
The IUPAC name of [1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine (CID 80744262) is [1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine.
What is the SMILES notation for [1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine?
The canonical SMILES for [1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine is CCCOc1cc(N2CCCC(CN)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine?
The InChIKey is AFEORKXLCWICEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-2-6-21-15-8-13(7-14(9-15)18(19)20)17-5-3-4-12(10-16)11-17/h7-9,12H,2-6,10-11,16H2,1H3.
What are the key properties of [1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine?
[1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine has a molecular weight of 293.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine is sourced from PubChem (CID 80744262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).