2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline

C16H23N3O2 — CID 63159765

IUPAC2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1CN1CCC2(CCCC2)CC1
InChIInChI=1S/C16H23N3O2/c17-15-4-3-14(19(20)21)11-13(15)12-18-9-7-16(8-10-18)5-1-2-6-16/h3-4,11H,1-2,5-10,12,17H2
InChIKeyVELRPLZLGSGVHL-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.33
Rot. Bonds3

About 2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline

2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline (PubChem CID 63159765) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline.

Molecular Properties

Compound Name2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
PubChem CID63159765
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1CN1CCC2(CCCC2)CC1
InChIInChI=1S/C16H23N3O2/c17-15-4-3-14(19(20)21)11-13(15)12-18-9-7-16(8-10-18)5-1-2-6-16/h3-4,11H,1-2,5-10,12,17H2
InChIKeyVELRPLZLGSGVHL-UHFFFAOYSA-N
XLogP3.33
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.33
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

4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
CID 66085784
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62208593
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566407
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-nitroaniline
CID 79932525
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644
1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
CID 171365172
[2-[(4,4-dimethylazepan-1-yl)methyl]-4-nitrophenyl]hydrazine
CID 65281765
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine
CID 62244610

Frequently Asked Questions

What is the IUPAC name of 2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline?
The IUPAC name of 2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline (CID 63159765) is 2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline.
What is the SMILES notation for 2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline?
The canonical SMILES for 2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1CN1CCC2(CCCC2)CC1.
What is the InChIKey of 2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline?
The InChIKey is VELRPLZLGSGVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-15-4-3-14(19(20)21)11-13(15)12-18-9-7-16(8-10-18)5-1-2-6-16/h3-4,11H,1-2,5-10,12,17H2.
What are the key properties of 2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline?
2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline has a molecular weight of 289.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline is sourced from PubChem (CID 63159765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).