4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline

C12H17BrN2O2 — CID 63463828

IUPAC4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
SMILESCN(CC(C)(C)C)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)8-14(4)10-6-5-9(13)7-11(10)15(16)17/h5-7H,8H2,1-4H3
InChIKeyARVRCMLGZFUICN-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.84
Rot. Bonds3

About 4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline

4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline (PubChem CID 63463828) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
PubChem CID63463828
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
SMILESCN(CC(C)(C)C)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)8-14(4)10-6-5-9(13)7-11(10)15(16)17/h5-7H,8H2,1-4H3
InChIKeyARVRCMLGZFUICN-UHFFFAOYSA-N
XLogP3.84
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.84
H-Bond Donors ≤ 50
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'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79660873
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
N-(4-bromo-2-nitrophenyl)-N-methylnitrous amide
CID 131861820
4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline
CID 63462520
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177
4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 63463016
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide
CID 133303962
2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 47014309

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline?
The IUPAC name of 4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline (CID 63463828) is 4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline?
The canonical SMILES for 4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline is CN(CC(C)(C)C)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline?
The InChIKey is ARVRCMLGZFUICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-12(2,3)8-14(4)10-6-5-9(13)7-11(10)15(16)17/h5-7H,8H2,1-4H3.
What are the key properties of 4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline?
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline has a molecular weight of 301.18 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 63463828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).