2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline

C13H17N3O3 — CID 107351418

IUPAC2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
SMILESNc1c(CN2CC3CCC(C2)O3)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c14-13-9(2-1-3-12(13)16(17)18)6-15-7-10-4-5-11(8-15)19-10/h1-3,10-11H,4-8,14H2
InChIKeyQFBGSNRCWDYRCH-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.54
Rot. Bonds3

About 2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline

2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline (PubChem CID 107351418) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
PubChem CID107351418
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
SMILESNc1c(CN2CC3CCC(C2)O3)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c14-13-9(2-1-3-12(13)16(17)18)6-15-7-10-4-5-11(8-15)19-10/h1-3,10-11H,4-8,14H2
InChIKeyQFBGSNRCWDYRCH-UHFFFAOYSA-N
XLogP1.54
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]hydrazine
CID 107353090
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
CID 107350908
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544
2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
2-nitro-6-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 107351631
2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline
CID 107351068
2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline
CID 107351652
2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350725
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitroaniline
CID 107350860
N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 66370193

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
The IUPAC name of 2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline (CID 107351418) is 2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline.
What is the SMILES notation for 2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
The canonical SMILES for 2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline is Nc1c(CN2CC3CCC(C2)O3)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
The InChIKey is QFBGSNRCWDYRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-13-9(2-1-3-12(13)16(17)18)6-15-7-10-4-5-11(8-15)19-10/h1-3,10-11H,4-8,14H2.
What are the key properties of 2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline has a molecular weight of 263.30 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline is sourced from PubChem (CID 107351418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).