N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine

C18H20N4O2 — CID 20628

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IUPACN',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C18H20N4O2/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20)
InChIKeyYMVWGSQGCWCDGW-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.66
Rot. Bonds6

About N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine

N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine (PubChem CID 20628) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine
PubChem CID20628
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC NameN',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C18H20N4O2/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20)
InChIKeyYMVWGSQGCWCDGW-UHFFFAOYSA-N
XLogP3.66
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

Proflavine
CID 7099
Acridine Orange Base
CID 62344
Dequalinium
CID 2993
3,6-Diamino-10-methylacridinium Chloride
CID 6842
JP1302
CID 540335
2-[(E)-2-(3-nitrophenyl)vinyl]quinoline
CID 5376617
Bis(7)-tacrine
CID 9549196
Bis(3)-cognitin
CID 12069888
1-Acridinamine
CID 11352
N-Methyl-9-acridinamine
CID 31503
3-Acridinamine
CID 11385
Acridine, 9-(m-nitroanilino)-
CID 53312

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine (CID 20628) is N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine is CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.
What is the InChIKey of N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine?
The InChIKey is YMVWGSQGCWCDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20).
What are the key properties of N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine has a molecular weight of 324.38 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine is sourced from PubChem (CID 20628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).