3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol

C12H17BrN2O3 — CID 103768359

IUPAC3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol
SMILESCCC(C)(CCO)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-3-12(2,6-7-16)14-10-5-4-9(13)8-11(10)15(17)18/h4-5,8,14,16H,3,6-7H2,1-2H3
InChIKeyROUIZDHKMQRHED-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.32
Rot. Bonds6

About 3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol

3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol (PubChem CID 103768359) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol
PubChem CID103768359
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol
SMILESCCC(C)(CCO)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-3-12(2,6-7-16)14-10-5-4-9(13)8-11(10)15(17)18/h4-5,8,14,16H,3,6-7H2,1-2H3
InChIKeyROUIZDHKMQRHED-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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 3-(4-bromo-2-nitroanilino)-3-methylpentan-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-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
CID 113251660
3-(4-bromo-2-nitroanilino)-3-methylbutanamide
CID 114142968
3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 103952450
3-(4-chloro-5-fluoro-2-nitroanilino)-3-methylpentan-1-ol
CID 106171306
3-(2-amino-5-bromoanilino)-3-methylpentan-1-ol
CID 106167096
2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol
CID 113336507
3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol
CID 104858469
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylpentan-1-ol
CID 106178760
3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol
CID 106171225
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol?
The IUPAC name of 3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol (CID 103768359) is 3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol.
What is the SMILES notation for 3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol?
The canonical SMILES for 3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol is CCC(C)(CCO)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol?
The InChIKey is ROUIZDHKMQRHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-3-12(2,6-7-16)14-10-5-4-9(13)8-11(10)15(17)18/h4-5,8,14,16H,3,6-7H2,1-2H3.
What are the key properties of 3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol?
3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol has a molecular weight of 317.18 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol is sourced from PubChem (CID 103768359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).