3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol

C12H17BrN2O3 — CID 103269569

IUPAC3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
SMILESCc1cc(NCC(C)(C)CO)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-8-4-10(14-6-12(2,3)7-16)9(13)5-11(8)15(17)18/h4-5,14,16H,6-7H2,1-3H3
InChIKeyLJJSMFMGVCUDPG-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.10
Rot. Bonds5

About 3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol

3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol (PubChem CID 103269569) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
PubChem CID103269569
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
SMILESCc1cc(NCC(C)(C)CO)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-8-4-10(14-6-12(2,3)7-16)9(13)5-11(8)15(17)18/h4-5,14,16H,6-7H2,1-3H3
InChIKeyLJJSMFMGVCUDPG-UHFFFAOYSA-N
XLogP3.10
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol
CID 103269531
2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol
CID 103269521
[3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol
CID 103269471
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81410959
2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 103269615
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol
CID 81411844
(2-bromo-5-methyl-4-nitrophenyl)methanol
CID 119024875
2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline
CID 114048091
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477
2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline
CID 114048079

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol (CID 103269569) is 3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol is Cc1cc(NCC(C)(C)CO)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol?
The InChIKey is LJJSMFMGVCUDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-8-4-10(14-6-12(2,3)7-16)9(13)5-11(8)15(17)18/h4-5,14,16H,6-7H2,1-3H3.
What are the key properties of 3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol?
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol has a molecular weight of 317.18 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 103269569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).