2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline

C24H33Br2N3O2 — CID 143988836

IUPAC2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline
SMILESCC(CCC(C)(C)c1cc(Br)c(N)cc1[N+](=O)[O-])CNc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C24H33Br2N3O2/c1-15(14-28-21-8-7-16(11-19(21)26)23(2,3)4)9-10-24(5,6)17-12-18(25)20(27)13-22(17)29(30)31/h7-8,11-13,15,28H,9-10,14,27H2,1-6H3
InChIKeyLLMQKXHXHNKXIV-UHFFFAOYSA-N
MW555.36 g/mol
LogP7.81
Rot. Bonds8

About 2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline

2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline (PubChem CID 143988836) has the molecular formula C24H33Br2N3O2 and a molecular weight of 555.36 g/mol. Its IUPAC name is 2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline.

Molecular Properties

Compound Name2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline
PubChem CID143988836
Molecular FormulaC24H33Br2N3O2
Molecular Weight555.36 g/mol
Exact Mass553.09
IUPAC Name2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline
SMILESCC(CCC(C)(C)c1cc(Br)c(N)cc1[N+](=O)[O-])CNc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C24H33Br2N3O2/c1-15(14-28-21-8-7-16(11-19(21)26)23(2,3)4)9-10-24(5,6)17-12-18(25)20(27)13-22(17)29(30)31/h7-8,11-13,15,28H,9-10,14,27H2,1-6H3
InChIKeyLLMQKXHXHNKXIV-UHFFFAOYSA-N
XLogP7.81
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.36
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline
CID 160826960
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal
CID 163211562
4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol
CID 103269531
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline
CID 163211561
1-(4-tert-butyl-2-nitroanilino)-3-chloropropan-2-ol
CID 168601365
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441802
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
[(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate
CID 176615696
2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile
CID 170357683

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline?
The IUPAC name of 2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline (CID 143988836) is 2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline.
What is the SMILES notation for 2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline?
The canonical SMILES for 2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline is CC(CCC(C)(C)c1cc(Br)c(N)cc1[N+](=O)[O-])CNc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline?
The InChIKey is LLMQKXHXHNKXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33Br2N3O2/c1-15(14-28-21-8-7-16(11-19(21)26)23(2,3)4)9-10-24(5,6)17-12-18(25)20(27)13-22(17)29(30)31/h7-8,11-13,15,28H,9-10,14,27H2,1-6H3.
What are the key properties of 2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline?
2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline has a molecular weight of 555.36 g/mol, XLogP of 7.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline is sourced from PubChem (CID 143988836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).