4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol

C20H19N3O3 — CID 97088556

IUPAC4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol
SMILESC[C@@H](NCc1cc(O)ccc1[N+](=O)[O-])c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H19N3O3/c1-14(22-13-18-12-19(24)6-7-20(18)23(25)26)15-2-4-16(5-3-15)17-8-10-21-11-9-17/h2-12,14,22,24H,13H2,1H3/t14-/m1/s1
InChIKeyUEWWXIHMGLQSOE-CQSZACIVSA-N
MW349.39 g/mol
LogP4.21
Rot. Bonds6

About 4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol

4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol (PubChem CID 97088556) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol
PubChem CID97088556
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol
SMILESC[C@@H](NCc1cc(O)ccc1[N+](=O)[O-])c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H19N3O3/c1-14(22-13-18-12-19(24)6-7-20(18)23(25)26)15-2-4-16(5-3-15)17-8-10-21-11-9-17/h2-12,14,22,24H,13H2,1H3/t14-/m1/s1
InChIKeyUEWWXIHMGLQSOE-CQSZACIVSA-N
XLogP4.21
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.21
H-Bond Donors ≤ 52
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-[2-(2-nitrophenyl)ethyl]-1-(4-pyridin-4-ylphenyl)ethanamine
CID 167788707
3-[1-[(2-nitrophenyl)methylamino]ethyl]phenol
CID 43748437
(1S)-1-(4-chlorophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81356643
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
[4-[[1-(4-pyridin-4-ylphenyl)ethylamino]methyl]phenyl]methanol
CID 110009844
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
1-(4-ethylphenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 43223746
3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid
CID 139017053
(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81391936
(1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81349422
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 62840986

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol?
The IUPAC name of 4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol (CID 97088556) is 4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol.
What is the SMILES notation for 4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol?
The canonical SMILES for 4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol is C[C@@H](NCc1cc(O)ccc1[N+](=O)[O-])c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol?
The InChIKey is UEWWXIHMGLQSOE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14(22-13-18-12-19(24)6-7-20(18)23(25)26)15-2-4-16(5-3-15)17-8-10-21-11-9-17/h2-12,14,22,24H,13H2,1H3/t14-/m1/s1.
What are the key properties of 4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol?
4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol has a molecular weight of 349.39 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]methyl]phenol is sourced from PubChem (CID 97088556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).