2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline

C16H16BrClN2O2 — CID 170838262

IUPAC2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline
SMILESCC(C)(C)c1cc(Cl)c(Nc2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C16H16BrClN2O2/c1-16(2,3)10-8-11(17)15(12(18)9-10)19-13-6-4-5-7-14(13)20(21)22/h4-9,19H,1-3H3
InChIKeyFLBAPBUGRWRVPF-UHFFFAOYSA-N
MW383.67 g/mol
LogP6.05
Rot. Bonds3

About 2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline

2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline (PubChem CID 170838262) has the molecular formula C16H16BrClN2O2 and a molecular weight of 383.67 g/mol. Its IUPAC name is 2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline.

Molecular Properties

Compound Name2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline
PubChem CID170838262
Molecular FormulaC16H16BrClN2O2
Molecular Weight383.67 g/mol
Exact Mass382.01
IUPAC Name2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline
SMILESCC(C)(C)c1cc(Cl)c(Nc2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C16H16BrClN2O2/c1-16(2,3)10-8-11(17)15(12(18)9-10)19-13-6-4-5-7-14(13)20(21)22/h4-9,19H,1-3H3
InChIKeyFLBAPBUGRWRVPF-UHFFFAOYSA-N
XLogP6.05
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.67
LogP ≤ 56.05
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'}

Analyze 2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dibromo-4-tert-butyl-N-(2-nitrophenyl)aniline
CID 170690718
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline
CID 164794986
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588
2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline
CID 177078220
4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
CID 176843404
2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 107610150
4-tert-butyl-2-[2-(2-nitrophenyl)hydrazinyl]phenol
CID 71446292
N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline
CID 175324167
tert-butyl 2-chloro-4-(2-nitroanilino)benzoate
CID 144826964
N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370316
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline
CID 102832918

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline?
The IUPAC name of 2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline (CID 170838262) is 2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline.
What is the SMILES notation for 2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline?
The canonical SMILES for 2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline is CC(C)(C)c1cc(Cl)c(Nc2ccccc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of 2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline?
The InChIKey is FLBAPBUGRWRVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O2/c1-16(2,3)10-8-11(17)15(12(18)9-10)19-13-6-4-5-7-14(13)20(21)22/h4-9,19H,1-3H3.
What are the key properties of 2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline?
2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline has a molecular weight of 383.67 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline is sourced from PubChem (CID 170838262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).