7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol

C11H16INO — CID 162724480

IUPAC7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol
SMILESCC1(I)C=CC=C(O)C(C(C)(C)N)=C1
InChIInChI=1S/C11H16INO/c1-10(2,13)8-7-11(3,12)6-4-5-9(8)14/h4-7,14H,13H2,1-3H3
InChIKeyXVGIPTMSLKGTQH-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.86
Rot. Bonds1

About 7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol

7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol (PubChem CID 162724480) has the molecular formula C11H16INO and a molecular weight of 305.16 g/mol. Its IUPAC name is 7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol.

Molecular Properties

Compound Name7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol
PubChem CID162724480
Molecular FormulaC11H16INO
Molecular Weight305.16 g/mol
Exact Mass305.03
IUPAC Name7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol
SMILESCC1(I)C=CC=C(O)C(C(C)(C)N)=C1
InChIInChI=1S/C11H16INO/c1-10(2,13)8-7-11(3,12)6-4-5-9(8)14/h4-7,14H,13H2,1-3H3
InChIKeyXVGIPTMSLKGTQH-UHFFFAOYSA-N
XLogP2.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-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

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol?
The IUPAC name of 7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol (CID 162724480) is 7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol.
What is the SMILES notation for 7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol?
The canonical SMILES for 7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol is CC1(I)C=CC=C(O)C(C(C)(C)N)=C1.
What is the InChIKey of 7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol?
The InChIKey is XVGIPTMSLKGTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INO/c1-10(2,13)8-7-11(3,12)6-4-5-9(8)14/h4-7,14H,13H2,1-3H3.
What are the key properties of 7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol?
7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol has a molecular weight of 305.16 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol is sourced from PubChem (CID 162724480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).