(1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate

C16H30INO2 — CID 126664054

IUPAC(1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate
SMILESCCC(CC)C1(OC(=O)C(C)(CC)NI)CCCCC1
InChIInChI=1S/C16H30INO2/c1-5-13(6-2)16(11-9-8-10-12-16)20-14(19)15(4,7-3)18-17/h13,18H,5-12H2,1-4H3
InChIKeyOWMQLLPOWSJMNU-UHFFFAOYSA-N
MW395.33 g/mol
LogP4.78
Rot. Bonds7

About (1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate

(1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate (PubChem CID 126664054) has the molecular formula C16H30INO2 and a molecular weight of 395.33 g/mol. Its IUPAC name is (1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate.

Molecular Properties

Compound Name(1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate
PubChem CID126664054
Molecular FormulaC16H30INO2
Molecular Weight395.33 g/mol
Exact Mass395.13
IUPAC Name(1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate
SMILESCCC(CC)C1(OC(=O)C(C)(CC)NI)CCCCC1
InChIInChI=1S/C16H30INO2/c1-5-13(6-2)16(11-9-8-10-12-16)20-14(19)15(4,7-3)18-17/h13,18H,5-12H2,1-4H3
InChIKeyOWMQLLPOWSJMNU-UHFFFAOYSA-N
XLogP4.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate 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 (1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate?
The IUPAC name of (1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate (CID 126664054) is (1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate.
What is the SMILES notation for (1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate?
The canonical SMILES for (1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate is CCC(CC)C1(OC(=O)C(C)(CC)NI)CCCCC1.
What is the InChIKey of (1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate?
The InChIKey is OWMQLLPOWSJMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30INO2/c1-5-13(6-2)16(11-9-8-10-12-16)20-14(19)15(4,7-3)18-17/h13,18H,5-12H2,1-4H3.
What are the key properties of (1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate?
(1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate has a molecular weight of 395.33 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate is sourced from PubChem (CID 126664054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).