3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol

C13H17BrClNO — CID 104722941

IUPAC3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCc1cc(Br)c(NC2CC(O)C2(C)C)cc1Cl
InChIInChI=1S/C13H17BrClNO/c1-7-4-8(14)10(5-9(7)15)16-11-6-12(17)13(11,2)3/h4-5,11-12,16-17H,6H2,1-3H3
InChIKeyLKOXPEYCJUTDNJ-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.98
Rot. Bonds2

About 3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol

3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol (PubChem CID 104722941) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
PubChem CID104722941
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCc1cc(Br)c(NC2CC(O)C2(C)C)cc1Cl
InChIInChI=1S/C13H17BrClNO/c1-7-4-8(14)10(5-9(7)15)16-11-6-12(17)13(11,2)3/h4-5,11-12,16-17H,6H2,1-3H3
InChIKeyLKOXPEYCJUTDNJ-UHFFFAOYSA-N
XLogP3.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-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

N-(2-bromo-5-chloro-4-methylphenyl)-2,2-dimethyloxan-4-amine
CID 104722830
3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628645
trans-(1R,2R)-2-(2-bromo-5-chloro-4-methylanilino)cyclopentan-1-ol
CID 102734035
3-(2-chloro-4-iodoanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633652
3-(2-amino-5-chloroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628781
(1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 104723006
3-(4-amino-3-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628567
3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 114629876
3-[(5-bromo-3-methyl-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 114630263
4-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzamide
CID 114631389
3-(2-amino-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628604
3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 104722402

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol (CID 104722941) is 3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol is Cc1cc(Br)c(NC2CC(O)C2(C)C)cc1Cl.
What is the InChIKey of 3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol?
The InChIKey is LKOXPEYCJUTDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-7-4-8(14)10(5-9(7)15)16-11-6-12(17)13(11,2)3/h4-5,11-12,16-17H,6H2,1-3H3.
What are the key properties of 3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol?
3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol has a molecular weight of 318.64 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 104722941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).