1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride

C18H22Cl2N4O2 — CID 21332770

IUPAC1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride
SMILESCCNC(CC)Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl.Cl
InChIInChI=1S/C18H20N4O2.2ClH/c1-3-16(19-4-2)21-18-12-8-5-6-9-13(12)20-14-10-7-11-15(17(14)18)22(23)24;;/h5-11,16,19H,3-4H2,1-2H3,(H,20,21);2*1H
InChIKeyCKCKFRGTFVEBIL-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.90
Rot. Bonds6

About 1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride

1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride (PubChem CID 21332770) has the molecular formula C18H22Cl2N4O2 and a molecular weight of 397.31 g/mol. Its IUPAC name is 1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride.

Molecular Properties

Compound Name1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride
PubChem CID21332770
Molecular FormulaC18H22Cl2N4O2
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC Name1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride
SMILESCCNC(CC)Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl.Cl
InChIInChI=1S/C18H20N4O2.2ClH/c1-3-16(19-4-2)21-18-12-8-5-6-9-13(12)20-14-10-7-11-15(17(14)18)22(23)24;;/h5-11,16,19H,3-4H2,1-2H3,(H,20,21);2*1H
InChIKeyCKCKFRGTFVEBIL-UHFFFAOYSA-N
XLogP4.90
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1-[(1-nitroacridin-9-yl)amino]butan-1-ol
CID 88722937
1-N-(1-nitroacridin-9-yl)-1-N'-propan-2-ylethane-1,1-diamine
CID 21332765
3-N,3-N-dimethyl-1-N-(1-nitroacridin-9-yl)pentane-1,3-diamine
CID 10089369
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
1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride
CID 21142984
N-(2-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 103964023
N-(1-methoxypropyl)-3-nitroquinolin-4-amine
CID 67837777
N,N-dimethyl-3-(1-nitroacridin-9-yl)propan-1-amine
CID 102268628
1,5,9-trinitrotriphenylene
CID 86227277
N-ethyl-5-nitroquinolin-2-amine
CID 59551851
2-[(3-nitroquinolin-4-yl)amino]propan-1-ol
CID 14700381

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride?
The IUPAC name of 1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride (CID 21332770) is 1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride.
What is the SMILES notation for 1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride?
The canonical SMILES for 1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride is CCNC(CC)Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl.Cl.
What is the InChIKey of 1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride?
The InChIKey is CKCKFRGTFVEBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2.2ClH/c1-3-16(19-4-2)21-18-12-8-5-6-9-13(12)20-14-10-7-11-15(17(14)18)22(23)24;;/h5-11,16,19H,3-4H2,1-2H3,(H,20,21);2*1H.
What are the key properties of 1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride?
1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride has a molecular weight of 397.31 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride is sourced from PubChem (CID 21332770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).