2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline

C15H21BrN2O2 — CID 104814801

IUPAC2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NC2CCC(C)(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrN2O2/c1-10-8-12(16)13(9-14(10)18(19)20)17-11-4-6-15(2,3)7-5-11/h8-9,11,17H,4-7H2,1-3H3
InChIKeyYBKFPJGACCEXSI-UHFFFAOYSA-N
MW341.25 g/mol
LogP5.05
Rot. Bonds3

About 2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline

2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline (PubChem CID 104814801) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
PubChem CID104814801
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NC2CCC(C)(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrN2O2/c1-10-8-12(16)13(9-14(10)18(19)20)17-11-4-6-15(2,3)7-5-11/h8-9,11,17H,4-7H2,1-3H3
InChIKeyYBKFPJGACCEXSI-UHFFFAOYSA-N
XLogP5.05
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 55.05
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'}

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Related Compounds

N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline
CID 104757636
2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761
3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
CID 113456247
N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 104814909
N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine
CID 104814806
N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine
CID 104815010
1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 104814980
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline?
The IUPAC name of 2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline (CID 104814801) is 2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline.
What is the SMILES notation for 2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline?
The canonical SMILES for 2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline is Cc1cc(Br)c(NC2CCC(C)(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline?
The InChIKey is YBKFPJGACCEXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-10-8-12(16)13(9-14(10)18(19)20)17-11-4-6-15(2,3)7-5-11/h8-9,11,17H,4-7H2,1-3H3.
What are the key properties of 2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline?
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline has a molecular weight of 341.25 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline is sourced from PubChem (CID 104814801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).