2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol

C12H18ClNO — CID 117111898

IUPAC2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol
SMILESCc1c(C)c(Cl)c(C)c(C(C)(C)N)c1O
InChIInChI=1S/C12H18ClNO/c1-6-7(2)11(15)9(12(4,5)14)8(3)10(6)13/h15H,14H2,1-5H3
InChIKeyHVROILQYPLTVMB-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.16
Rot. Bonds1

About 2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol

2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol (PubChem CID 117111898) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol.

Molecular Properties

Compound Name2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol
PubChem CID117111898
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol
SMILESCc1c(C)c(Cl)c(C)c(C(C)(C)N)c1O
InChIInChI=1S/C12H18ClNO/c1-6-7(2)11(15)9(12(4,5)14)8(3)10(6)13/h15H,14H2,1-5H3
InChIKeyHVROILQYPLTVMB-UHFFFAOYSA-N
XLogP3.16
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol?
The IUPAC name of 2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol (CID 117111898) is 2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol.
What is the SMILES notation for 2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol?
The canonical SMILES for 2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol is Cc1c(C)c(Cl)c(C)c(C(C)(C)N)c1O.
What is the InChIKey of 2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol?
The InChIKey is HVROILQYPLTVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-6-7(2)11(15)9(12(4,5)14)8(3)10(6)13/h15H,14H2,1-5H3.
What are the key properties of 2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol?
2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol has a molecular weight of 227.73 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropan-2-yl)-4-chloro-3,5,6-trimethylphenol is sourced from PubChem (CID 117111898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).