4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine

C22H22N4O4 — CID 139061670

IUPAC4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(NCCc2ccccc2)cc1NCCc1ccccc1
InChIInChI=1S/C22H22N4O4/c27-25(28)21-16-22(26(29)30)20(24-14-12-18-9-5-2-6-10-18)15-19(21)23-13-11-17-7-3-1-4-8-17/h1-10,15-16,23-24H,11-14H2
InChIKeyVFMPPKNWWVHDJP-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.81
Rot. Bonds10

About 4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine

4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine (PubChem CID 139061670) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine
PubChem CID139061670
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(NCCc2ccccc2)cc1NCCc1ccccc1
InChIInChI=1S/C22H22N4O4/c27-25(28)21-16-22(26(29)30)20(24-14-12-18-9-5-2-6-10-18)15-19(21)23-13-11-17-7-3-1-4-8-17/h1-10,15-16,23-24H,11-14H2
InChIKeyVFMPPKNWWVHDJP-UHFFFAOYSA-N
XLogP4.81
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1,4-Benzenediamine, N1-(2,4-dinitrophenyl)-
CID 4267574
N,N'-Bis(2,4-dinitrophenyl)ethylenediamine
CID 99481
1-Benzyl-N-(2-nitrophenyl)piperidin-4-amine
CID 81675
N-ethyl-2,4-dinitroaniline
CID 77454
2,4-Dinitro-4'-methyldiphenylamine
CID 256356
N-Butyl-2,4-dinitroaniline
CID 260939
Benzenamine, 2,2'-azobis(6-nitro-N-propyl-4-(trifluoromethyl)-
CID 5488500
US9205085, Msx-203
CID 8241714
N-Picryl-p-toluidine
CID 291921
N-(2-nitro-5-piperazin-1-ylphenyl)-N-(2-phenylethyl)amine
CID 616691
N-benzyl-2-nitro-5-piperazin-1-ylaniline
CID 2771410
N-[5-(4-Morpholinyl)-2-nitrophenyl]-alpha-phenylbenzenemethanamine
CID 2870770

Frequently Asked Questions

What is the IUPAC name of 4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine?
The IUPAC name of 4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine (CID 139061670) is 4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine.
What is the SMILES notation for 4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine?
The canonical SMILES for 4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine is O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCc2ccccc2)cc1NCCc1ccccc1.
What is the InChIKey of 4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine?
The InChIKey is VFMPPKNWWVHDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-25(28)21-16-22(26(29)30)20(24-14-12-18-9-5-2-6-10-18)15-19(21)23-13-11-17-7-3-1-4-8-17/h1-10,15-16,23-24H,11-14H2.
What are the key properties of 4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine?
4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine has a molecular weight of 406.44 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dinitro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-diamine is sourced from PubChem (CID 139061670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).