3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol

C13H18INO — CID 112633569

IUPAC3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCc1ccc(NC2CC(O)C2(C)C)cc1I
InChIInChI=1S/C13H18INO/c1-8-4-5-9(6-10(8)14)15-11-7-12(16)13(11,2)3/h4-6,11-12,15-16H,7H2,1-3H3
InChIKeyPDDUBNGFPBUIBM-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.17
Rot. Bonds2

About 3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol

3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol (PubChem CID 112633569) has the molecular formula C13H18INO and a molecular weight of 331.20 g/mol. Its IUPAC name is 3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
PubChem CID112633569
Molecular FormulaC13H18INO
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC Name3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCc1ccc(NC2CC(O)C2(C)C)cc1I
InChIInChI=1S/C13H18INO/c1-8-4-5-9(6-10(8)14)15-11-7-12(16)13(11,2)3/h4-6,11-12,15-16H,7H2,1-3H3
InChIKeyPDDUBNGFPBUIBM-UHFFFAOYSA-N
XLogP3.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(3-iodo-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

3-(3-amino-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628749
3-(4-amino-3-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628567
3-(3,4-diaminoanilino)-2,2-dimethylcyclobutan-1-ol
CID 106751240
2,2-dimethyl-3-(3-methylanilino)cyclobutan-1-ol
CID 112633098
3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol
CID 115977942
2,2-dimethyl-3-[(6-methyl-3-pyridinyl)amino]cyclobutan-1-ol
CID 112634209
2,2-dimethyl-3-(4-propan-2-ylanilino)cyclobutan-1-ol
CID 112633171
5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1,3-dihydrobenzimidazol-2-one
CID 112633246
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol
CID 112633175
3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633224
3-(3,5-dichloroanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633168
2,2-dimethyl-3-(4-propylanilino)cyclobutan-1-ol
CID 112633298

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol (CID 112633569) is 3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol is Cc1ccc(NC2CC(O)C2(C)C)cc1I.
What is the InChIKey of 3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol?
The InChIKey is PDDUBNGFPBUIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO/c1-8-4-5-9(6-10(8)14)15-11-7-12(16)13(11,2)3/h4-6,11-12,15-16H,7H2,1-3H3.
What are the key properties of 3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol?
3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol has a molecular weight of 331.20 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 112633569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).