2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline

C17H19N3O3 — CID 71845616

IUPAC2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccccc1N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C17H19N3O3/c21-20(22)17-8-2-1-7-16(17)19(13-15-6-4-10-23-15)12-14-5-3-9-18-11-14/h1-3,5,7-9,11,15H,4,6,10,12-13H2
InChIKeyARNNQCOYNAPAND-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.18
Rot. Bonds6

About 2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline

2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline (PubChem CID 71845616) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline
PubChem CID71845616
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccccc1N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C17H19N3O3/c21-20(22)17-8-2-1-7-16(17)19(13-15-6-4-10-23-15)12-14-5-3-9-18-11-14/h1-3,5,7-9,11,15H,4,6,10,12-13H2
InChIKeyARNNQCOYNAPAND-UHFFFAOYSA-N
XLogP3.18
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
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

N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133273815
6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 71845619
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 55900265
2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline
CID 20689597
(3R)-1-cyclopropyl-3-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]pyrrolidin-2-one
CID 97078452
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 51493246
[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol
CID 61434531
methyl 4-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 95281906
N-[(4-imidazol-1-ylphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 95630548
N,N-dibenzyl-3-nitropyridin-4-amine
CID 69170535
1-(1-cyclopentylpiperidin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine
CID 45198131
N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75904558

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline (CID 71845616) is 2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline is O=[N+]([O-])c1ccccc1N(Cc1cccnc1)CC1CCCO1.
What is the InChIKey of 2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is ARNNQCOYNAPAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-20(22)17-8-2-1-7-16(17)19(13-15-6-4-10-23-15)12-14-5-3-9-18-11-14/h1-3,5,7-9,11,15H,4,6,10,12-13H2.
What are the key properties of 2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline?
2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 313.36 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 71845616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).