2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline

C21H20N2O2 — CID 86729144

IUPAC2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline
SMILESCC(C)c1ccccc1Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O2/c1-15(2)18-10-6-7-11-19(18)22-20-13-12-17(14-21(20)23(24)25)16-8-4-3-5-9-16/h3-15,22H,1-2H3
InChIKeyNPQXJBCPNWPLOR-UHFFFAOYSA-N
MW332.40 g/mol
LogP6.13
Rot. Bonds5

About 2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline

2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline (PubChem CID 86729144) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline.

Molecular Properties

Compound Name2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline
PubChem CID86729144
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline
SMILESCC(C)c1ccccc1Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O2/c1-15(2)18-10-6-7-11-19(18)22-20-13-12-17(14-21(20)23(24)25)16-8-4-3-5-9-16/h3-15,22H,1-2H3
InChIKeyNPQXJBCPNWPLOR-UHFFFAOYSA-N
XLogP6.13
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(4-methoxyphenyl)-2-nitro-N-phenylaniline
CID 54070021
2-(2-nitroanilino)-4-phenylbenzoic acid
CID 68959849
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
3-fluoro-5-nitro-N-(2-propan-2-ylphenyl)aniline
CID 80752800
5-bromo-3-nitro-N-(2-propan-2-ylphenyl)pyridin-2-amine
CID 63462837
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
ethane;2-nitro-4-phenylphenol
CID 142062484
N-(2-nitrophenyl)-2-phenyl-6-(4-phenylphenyl)aniline
CID 177082964
2-nitro-4-phenylphenol
CID 13447
2-(dichloromethyl)-1-nitro-4-phenylbenzene
CID 11022348
1-N-phenyl-4-N-(2-propan-2-ylphenyl)benzene-1,4-diamine
CID 141333643
4-nitro-2-phenyl-1-propan-2-ylbenzene
CID 71283713

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline?
The IUPAC name of 2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline (CID 86729144) is 2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline.
What is the SMILES notation for 2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline?
The canonical SMILES for 2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline is CC(C)c1ccccc1Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline?
The InChIKey is NPQXJBCPNWPLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-15(2)18-10-6-7-11-19(18)22-20-13-12-17(14-21(20)23(24)25)16-8-4-3-5-9-16/h3-15,22H,1-2H3.
What are the key properties of 2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline?
2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline has a molecular weight of 332.40 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-phenyl-N-(2-propan-2-ylphenyl)aniline is sourced from PubChem (CID 86729144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).