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

C12H17BrN2O3 — CID 103269531

IUPAC4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol
SMILESCc1cc(NCC(C)CCO)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-8(3-4-16)7-14-11-5-9(2)12(15(17)18)6-10(11)13/h5-6,8,14,16H,3-4,7H2,1-2H3
InChIKeyNIDTYNJNGGZVHL-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.10
Rot. Bonds6

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

4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol (PubChem CID 103269531) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol
PubChem CID103269531
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol
SMILESCc1cc(NCC(C)CCO)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-8(3-4-16)7-14-11-5-9(2)12(15(17)18)6-10(11)13/h5-6,8,14,16H,3-4,7H2,1-2H3
InChIKeyNIDTYNJNGGZVHL-UHFFFAOYSA-N
XLogP3.10
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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'}

Analyze 4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569
2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline
CID 114048091
2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol
CID 103269521
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
[3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol
CID 103269471
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 113325540
(2-bromo-5-methyl-4-nitrophenyl)methanol
CID 119024875
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
CID 104815090

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol?
The IUPAC name of 4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol (CID 103269531) is 4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol.
What is the SMILES notation for 4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol?
The canonical SMILES for 4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol is Cc1cc(NCC(C)CCO)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol?
The InChIKey is NIDTYNJNGGZVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-8(3-4-16)7-14-11-5-9(2)12(15(17)18)6-10(11)13/h5-6,8,14,16H,3-4,7H2,1-2H3.
What are the key properties of 4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol?
4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol has a molecular weight of 317.18 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 103269531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).