1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine

C15H23N3O3 — CID 80744489

IUPAC1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
SMILESCCOc1cc(N2CCC(C(C)N)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-3-21-15-9-13(8-14(10-15)18(19)20)17-6-4-12(5-7-17)11(2)16/h8-12H,3-7,16H2,1-2H3
InChIKeySNQWWRALKNJLTQ-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.56
Rot. Bonds5

About 1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine

1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine (PubChem CID 80744489) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
PubChem CID80744489
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
SMILESCCOc1cc(N2CCC(C(C)N)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-3-21-15-9-13(8-14(10-15)18(19)20)17-6-4-12(5-7-17)11(2)16/h8-12H,3-7,16H2,1-2H3
InChIKeySNQWWRALKNJLTQ-UHFFFAOYSA-N
XLogP2.56
TPSA81.63 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 ≤ 52.56
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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Related Compounds

1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55215914
1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol
CID 115966599
1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid
CID 80737855
1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627930
3-ethoxy-5-(4-propan-2-ylpiperidin-1-yl)aniline
CID 103505085
1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine
CID 82994311
(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol
CID 104892885
3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325385
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)piperidin-4-amine
CID 80743265
(4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683914
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 80743776

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine (CID 80744489) is 1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine is CCOc1cc(N2CCC(C(C)N)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine?
The InChIKey is SNQWWRALKNJLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-21-15-9-13(8-14(10-15)18(19)20)17-6-4-12(5-7-17)11(2)16/h8-12H,3-7,16H2,1-2H3.
What are the key properties of 1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine?
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine has a molecular weight of 293.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine is sourced from PubChem (CID 80744489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).