3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline

C15H21N3O2 — CID 80810846

IUPAC3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline
SMILESNc1cc(N2CCC3(CCCC3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O2/c16-12-9-13(11-14(10-12)18(19)20)17-7-5-15(6-8-17)3-1-2-4-15/h9-11H,1-8,16H2
InChIKeyUSNTUQXBFZXJGH-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.34
Rot. Bonds2

About 3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline

3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline (PubChem CID 80810846) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline.

Molecular Properties

Compound Name3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline
PubChem CID80810846
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline
SMILESNc1cc(N2CCC3(CCCC3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O2/c16-12-9-13(11-14(10-12)18(19)20)17-7-5-15(6-8-17)3-1-2-4-15/h9-11H,1-8,16H2
InChIKeyUSNTUQXBFZXJGH-UHFFFAOYSA-N
XLogP3.34
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
CID 80766964
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline
CID 113336395
1-(3-amino-5-nitrophenyl)piperidin-3-ol
CID 80779870
3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline
CID 80764863
4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethylaniline
CID 123572056
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline
CID 82753181
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
CID 63159765
1-(3-fluoro-5-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115093
3-(2-ethylmorpholin-4-yl)-5-nitroaniline
CID 80788603
8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566407
1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81470097

Frequently Asked Questions

What is the IUPAC name of 3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline?
The IUPAC name of 3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline (CID 80810846) is 3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline.
What is the SMILES notation for 3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline?
The canonical SMILES for 3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline is Nc1cc(N2CCC3(CCCC3)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline?
The InChIKey is USNTUQXBFZXJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-12-9-13(11-14(10-12)18(19)20)17-7-5-15(6-8-17)3-1-2-4-15/h9-11H,1-8,16H2.
What are the key properties of 3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline?
3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline has a molecular weight of 275.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline is sourced from PubChem (CID 80810846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).