4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole

C47H59Br3N8O2 — CID 158130606

IUPAC4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole
SMILESCC(C)CCc1cc(Br)ccc1N.CC(C)CCc1cc(Br)ccc1[N+](=O)[O-].CC(C)Cn1cnc2ccc(-c3ccn[nH]3)cc21.CC(C)Cn1cnc2ccc(Br)cc21
InChIInChI=1S/C14H16N4.C11H13BrN2.C11H14BrNO2.C11H16BrN/c1-10(2)8-18-9-15-13-4-3-11(7-14(13)18)12-5-6-16-17-12;1-8(2)6-14-7-13-10-4-3-9(12)5-11(10)14;1-8(2)3-4-9-7-10(12)5-6-11(9)13(14)15;1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3-7,9-10H,8H2,1-2H3,(H,16,17);3-5,7-8H,6H2,1-2H3;5-8H,3-4H2,1-2H3;5-8H,3-4,13H2,1-2H3
InChIKeyFSSOHJBMQXQATF-UHFFFAOYSA-N
MW1007.75 g/mol
LogP14.10
Rot. Bonds12

About 4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole

4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole (PubChem CID 158130606) has the molecular formula C47H59Br3N8O2 and a molecular weight of 1007.75 g/mol. Its IUPAC name is 4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole.

Molecular Properties

Compound Name4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole
PubChem CID158130606
Molecular FormulaC47H59Br3N8O2
Molecular Weight1007.75 g/mol
Exact Mass1004.23
IUPAC Name4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole
SMILESCC(C)CCc1cc(Br)ccc1N.CC(C)CCc1cc(Br)ccc1[N+](=O)[O-].CC(C)Cn1cnc2ccc(-c3ccn[nH]3)cc21.CC(C)Cn1cnc2ccc(Br)cc21
InChIInChI=1S/C14H16N4.C11H13BrN2.C11H14BrNO2.C11H16BrN/c1-10(2)8-18-9-15-13-4-3-11(7-14(13)18)12-5-6-16-17-12;1-8(2)6-14-7-13-10-4-3-9(12)5-11(10)14;1-8(2)3-4-9-7-10(12)5-6-11(9)13(14)15;1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3-7,9-10H,8H2,1-2H3,(H,16,17);3-5,7-8H,6H2,1-2H3;5-8H,3-4H2,1-2H3;5-8H,3-4,13H2,1-2H3
InChIKeyFSSOHJBMQXQATF-UHFFFAOYSA-N
XLogP14.10
TPSA133.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.75
LogP ≤ 514.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-bromo-2-(3-methylbutyl)-1-nitrobenzene
CID 58195289
3-(2-methylpropyl)benzimidazol-5-amine
CID 18379803
N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline
CID 124908589
4-bromo-2-(3-methoxypropyl)-1-nitrobenzene
CID 158957657
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494
4-bromo-1-nitro-2-(2-phenylethyl)benzene
CID 58425619
4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79533886
[5-(5-bromo-2-nitrophenyl)-2-methylpentan-2-yl]-hydroxy-dimethylsilane
CID 71072364
3-(5-bromo-2-nitrophenyl)propanenitrile
CID 130898075
4-bromo-2-(2-chloropentyl)-1-nitrobenzene
CID 65342515
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
5-bromo-2-nitroaniline;methane
CID 139511978

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole?
The IUPAC name of 4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole (CID 158130606) is 4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole.
What is the SMILES notation for 4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole?
The canonical SMILES for 4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole is CC(C)CCc1cc(Br)ccc1N.CC(C)CCc1cc(Br)ccc1[N+](=O)[O-].CC(C)Cn1cnc2ccc(-c3ccn[nH]3)cc21.CC(C)Cn1cnc2ccc(Br)cc21.
What is the InChIKey of 4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole?
The InChIKey is FSSOHJBMQXQATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4.C11H13BrN2.C11H14BrNO2.C11H16BrN/c1-10(2)8-18-9-15-13-4-3-11(7-14(13)18)12-5-6-16-17-12;1-8(2)6-14-7-13-10-4-3-9(12)5-11(10)14;1-8(2)3-4-9-7-10(12)5-6-11(9)13(14)15;1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3-7,9-10H,8H2,1-2H3,(H,16,17);3-5,7-8H,6H2,1-2H3;5-8H,3-4H2,1-2H3;5-8H,3-4,13H2,1-2H3.
What are the key properties of 4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole?
4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole has a molecular weight of 1007.75 g/mol, XLogP of 14.10, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methylbutyl)aniline;4-bromo-2-(3-methylbutyl)-1-nitrobenzene;6-bromo-1-(2-methylpropyl)benzimidazole;1-(2-methylpropyl)-6-(1H-pyrazol-5-yl)benzimidazole is sourced from PubChem (CID 158130606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).