4-amino-1-(4-iodophenyl)-5-methylhexan-2-one

C13H18INO — CID 116606384

IUPAC4-amino-1-(4-iodophenyl)-5-methylhexan-2-one
SMILESCC(C)C(N)CC(=O)Cc1ccc(I)cc1
InChIInChI=1S/C13H18INO/c1-9(2)13(15)8-12(16)7-10-3-5-11(14)6-4-10/h3-6,9,13H,7-8,15H2,1-2H3
InChIKeyCLTNJUQJSRBACF-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.78
Rot. Bonds5

About 4-amino-1-(4-iodophenyl)-5-methylhexan-2-one

4-amino-1-(4-iodophenyl)-5-methylhexan-2-one (PubChem CID 116606384) has the molecular formula C13H18INO and a molecular weight of 331.20 g/mol. Its IUPAC name is 4-amino-1-(4-iodophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name4-amino-1-(4-iodophenyl)-5-methylhexan-2-one
PubChem CID116606384
Molecular FormulaC13H18INO
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC Name4-amino-1-(4-iodophenyl)-5-methylhexan-2-one
SMILESCC(C)C(N)CC(=O)Cc1ccc(I)cc1
InChIInChI=1S/C13H18INO/c1-9(2)13(15)8-12(16)7-10-3-5-11(14)6-4-10/h3-6,9,13H,7-8,15H2,1-2H3
InChIKeyCLTNJUQJSRBACF-UHFFFAOYSA-N
XLogP2.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-amino-1-(4-iodophenyl)-5-methylhexan-2-one 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

4-amino-5-methyl-1-thiophen-3-ylhexan-2-one
CID 116606372
4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one
CID 116606300
4-amino-1-(3-bromophenyl)-5-methylhexan-2-one
CID 116606363
4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one
CID 116606295
4-amino-1-(4-hydroxyphenyl)pentan-2-one
CID 116555956
4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one
CID 116606465
1-(4-iodophenyl)-5-methoxyhexan-2-one
CID 105103190
1-(4-chlorophenyl)-3-(4-iodophenyl)propan-2-one
CID 65477672
6-(4-iodophenyl)-2-methylhexan-3-amine
CID 65489366
4-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-one
CID 116606369
4-amino-1-(2,5-dichlorophenyl)-5-methylhexan-2-one
CID 116606347
1-(4-iodophenyl)-3,4-dimethylpentan-2-amine
CID 115864367

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-iodophenyl)-5-methylhexan-2-one?
The IUPAC name of 4-amino-1-(4-iodophenyl)-5-methylhexan-2-one (CID 116606384) is 4-amino-1-(4-iodophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 4-amino-1-(4-iodophenyl)-5-methylhexan-2-one?
The canonical SMILES for 4-amino-1-(4-iodophenyl)-5-methylhexan-2-one is CC(C)C(N)CC(=O)Cc1ccc(I)cc1.
What is the InChIKey of 4-amino-1-(4-iodophenyl)-5-methylhexan-2-one?
The InChIKey is CLTNJUQJSRBACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO/c1-9(2)13(15)8-12(16)7-10-3-5-11(14)6-4-10/h3-6,9,13H,7-8,15H2,1-2H3.
What are the key properties of 4-amino-1-(4-iodophenyl)-5-methylhexan-2-one?
4-amino-1-(4-iodophenyl)-5-methylhexan-2-one has a molecular weight of 331.20 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-iodophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 116606384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).