N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline

C15H22N4O3 — CID 99815952

IUPACN-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NC[C@H]2CN3CCN2CC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O3/c1-2-22-15-9-12(3-4-14(15)19(20)21)16-10-13-11-17-5-7-18(13)8-6-17/h3-4,9,13,16H,2,5-8,10-11H2,1H3/t13-/m0/s1
InChIKeyWMIOFSSJWPDJCE-ZDUSSCGKSA-N
MW306.37 g/mol
LogP1.41
Rot. Bonds6

About N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline

N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline (PubChem CID 99815952) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
PubChem CID99815952
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC NameN-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NC[C@H]2CN3CCN2CC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O3/c1-2-22-15-9-12(3-4-14(15)19(20)21)16-10-13-11-17-5-7-18(13)8-6-17/h3-4,9,13,16H,2,5-8,10-11H2,1H3/t13-/m0/s1
InChIKeyWMIOFSSJWPDJCE-ZDUSSCGKSA-N
XLogP1.41
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile
CID 97309137
3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 115885984
3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79083323
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline
CID 63669921
3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549409
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 115669367
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline?
The IUPAC name of N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline (CID 99815952) is N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline.
What is the SMILES notation for N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline?
The canonical SMILES for N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline is CCOc1cc(NC[C@H]2CN3CCN2CC3)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline?
The InChIKey is WMIOFSSJWPDJCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-2-22-15-9-12(3-4-14(15)19(20)21)16-10-13-11-17-5-7-18(13)8-6-17/h3-4,9,13,16H,2,5-8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline?
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline has a molecular weight of 306.37 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline is sourced from PubChem (CID 99815952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).