1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride

C20H18Cl2N4O2 — CID 21142984

IUPAC1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCc3ccccn3)c12
InChIInChI=1S/C20H16N4O2.2ClH/c25-24(26)18-10-5-9-17-19(18)20(15-7-1-2-8-16(15)23-17)22-13-11-14-6-3-4-12-21-14;;/h1-10,12H,11,13H2,(H,22,23);2*1H
InChIKeyKWRXEWMLRZUHNU-UHFFFAOYSA-N
MW417.30 g/mol
LogP5.19
Rot. Bonds5

About 1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride

1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride (PubChem CID 21142984) has the molecular formula C20H18Cl2N4O2 and a molecular weight of 417.30 g/mol. Its IUPAC name is 1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride.

Molecular Properties

Compound Name1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride
PubChem CID21142984
Molecular FormulaC20H18Cl2N4O2
Molecular Weight417.30 g/mol
Exact Mass416.08
IUPAC Name1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCc3ccccn3)c12
InChIInChI=1S/C20H16N4O2.2ClH/c25-24(26)18-10-5-9-17-19(18)20(15-7-1-2-8-16(15)23-17)22-13-11-14-6-3-4-12-21-14;;/h1-10,12H,11,13H2,(H,22,23);2*1H
InChIKeyKWRXEWMLRZUHNU-UHFFFAOYSA-N
XLogP5.19
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.30
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride
CID 54607240
4-[(1-nitroacridin-9-yl)amino]butanoic acid
CID 14580025
3-N,3-N-dimethyl-1-N-(1-nitroacridin-9-yl)pentane-1,3-diamine
CID 10089369
5-nitro-N-(2-pyridin-2-ylethyl)quinolin-6-amine
CID 51117035
1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride
CID 21332770
1-N-(1-nitroacridin-9-yl)-1-N'-propan-2-ylethane-1,1-diamine
CID 21332765
1-[(1-nitroacridin-9-yl)amino]butan-1-ol
CID 88722937
5-nitro-N-(2-pyridin-2-ylethyl)-2,3-dihydro-1H-indol-4-amine
CID 133498377
2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 9282895
2-amino-3-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115677648
2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 3783366
2-(2-pyridin-2-ylethylamino)benzene-1,3-dicarbonitrile
CID 133498376

Frequently Asked Questions

What is the IUPAC name of 1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride?
The IUPAC name of 1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride (CID 21142984) is 1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride.
What is the SMILES notation for 1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride?
The canonical SMILES for 1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCc3ccccn3)c12.
What is the InChIKey of 1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride?
The InChIKey is KWRXEWMLRZUHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2.2ClH/c25-24(26)18-10-5-9-17-19(18)20(15-7-1-2-8-16(15)23-17)22-13-11-14-6-3-4-12-21-14;;/h1-10,12H,11,13H2,(H,22,23);2*1H.
What are the key properties of 1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride?
1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride has a molecular weight of 417.30 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride is sourced from PubChem (CID 21142984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).