2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine

C27H28N4O2 — CID 57010460

IUPAC2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine
SMILESCC(C)CNc1c([N+](=O)[O-])c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C27H28N4O2/c1-20(2)17-28-25-23-15-9-10-16-24(23)29-27(26(25)31(32)33)30(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22/h3-16,20H,17-19H2,1-2H3,(H,28,29)
InChIKeyZAFRPVCGWKBGJZ-UHFFFAOYSA-N
MW440.55 g/mol
LogP6.42
Rot. Bonds9

About 2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine

2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine (PubChem CID 57010460) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine
PubChem CID57010460
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine
SMILESCC(C)CNc1c([N+](=O)[O-])c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C27H28N4O2/c1-20(2)17-28-25-23-15-9-10-16-24(23)29-27(26(25)31(32)33)30(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22/h3-16,20H,17-19H2,1-2H3,(H,28,29)
InChIKeyZAFRPVCGWKBGJZ-UHFFFAOYSA-N
XLogP6.42
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 56.42
H-Bond Donors ≤ 51
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'}

Analyze 2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine with MolForge

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Related Compounds

Nitracrine
CID 20628
N2,N4-Dibenzylquinazoline-2,4-diamine
CID 676352
6-Nitroquipazine
CID 5012
4-Phenyl-2-(piperazin-1-yl)quinazoline
CID 3763388
1-[2-(Dimethylamino)quinolin-4-yl]-3-phenylurea
CID 2824465
4-N-benzyl-2-N-phenylquinazoline-2,4-diamine
CID 805487
2-[1,4]Diazepan-1-yl-6-nitro-quinoline
CID 10445930
2-(3-Methyl-piperazin-1-yl)-6-nitro-quinoline
CID 44286607
4-Iodo-6-nitro-2-piperazin-1-yl-quinoline
CID 44379433
6-Nitro-2-piperazin-1-yl-4-vinyl-quinoline
CID 44379685
4-Benzyl-6-nitro-2-piperazin-1-yl-quinoline
CID 44379687
5-Iodo-6-nitro-2-(1-piperazinyl)quinoline
CID 10091399

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine?
The IUPAC name of 2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine (CID 57010460) is 2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine?
The canonical SMILES for 2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine is CC(C)CNc1c([N+](=O)[O-])c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc12.
What is the InChIKey of 2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine?
The InChIKey is ZAFRPVCGWKBGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-20(2)17-28-25-23-15-9-10-16-24(23)29-27(26(25)31(32)33)30(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22/h3-16,20H,17-19H2,1-2H3,(H,28,29).
What are the key properties of 2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine?
2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine has a molecular weight of 440.55 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dibenzyl-4-N-(2-methylpropyl)-3-nitroquinoline-2,4-diamine is sourced from PubChem (CID 57010460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).