4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline

C20H18N4O4 — CID 23656762

IUPAC4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(CNc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C20H18N4O4/c25-23(26)19-9-5-17(6-10-19)21-13-15-1-2-16(4-3-15)14-22-18-7-11-20(12-8-18)24(27)28/h1-12,21-22H,13-14H2
InChIKeySFYPSJQMWPLISV-UHFFFAOYSA-N
MW378.39 g/mol
LogP4.73
Rot. Bonds8

About 4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline

4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline (PubChem CID 23656762) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline
PubChem CID23656762
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(CNc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C20H18N4O4/c25-23(26)19-9-5-17(6-10-19)21-13-15-1-2-16(4-3-15)14-22-18-7-11-20(12-8-18)24(27)28/h1-12,21-22H,13-14H2
InChIKeySFYPSJQMWPLISV-UHFFFAOYSA-N
XLogP4.73
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.73
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

alpha,alpha'-Dianilino-p-xylene
CID 607368
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
US9205085, Msx-203
CID 8241714
N-benzyl-2-nitro-5-piperazin-1-ylaniline
CID 2771410
4-methyl-N-[4-(4-toluidinomethyl)benzyl]aniline
CID 3313778
N-Benzyl-2,4-dinitroaniline
CID 346028
N-Ethyl-2-methyl-4-nitroaniline
CID 643521
N-benzyl-2-nitroaniline
CID 521800
N-benzyl-4-nitroaniline
CID 84342
Dimethyl {[(4-nitrophenyl)amino](phenyl)methyl}phosphonate
CID 3632920
1-(4-Nitrophenyl)-4-(4-nitrophenethyl)piperazine
CID 21278908
US9205085, Msx-170
CID 23656601

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline?
The IUPAC name of 4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline (CID 23656762) is 4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline.
What is the SMILES notation for 4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline?
The canonical SMILES for 4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline is O=[N+]([O-])c1ccc(NCc2ccc(CNc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline?
The InChIKey is SFYPSJQMWPLISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c25-23(26)19-9-5-17(6-10-19)21-13-15-1-2-16(4-3-15)14-22-18-7-11-20(12-8-18)24(27)28/h1-12,21-22H,13-14H2.
What are the key properties of 4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline?
4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline has a molecular weight of 378.39 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[[4-[(4-nitroanilino)methyl]phenyl]methyl]aniline is sourced from PubChem (CID 23656762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).