3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid

C14H20INO3 — CID 122120224

IUPAC3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CCCOc1cccc(I)c1)C(=O)O
InChIInChI=1S/C14H20INO3/c1-11(14(17)18)10-16(2)7-4-8-19-13-6-3-5-12(15)9-13/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyIKANVJSCDRPZQP-UHFFFAOYSA-N
MW377.22 g/mol
LogP2.71
Rot. Bonds8

About 3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid

3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid (PubChem CID 122120224) has the molecular formula C14H20INO3 and a molecular weight of 377.22 g/mol. Its IUPAC name is 3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid
PubChem CID122120224
Molecular FormulaC14H20INO3
Molecular Weight377.22 g/mol
Exact Mass377.05
IUPAC Name3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CCCOc1cccc(I)c1)C(=O)O
InChIInChI=1S/C14H20INO3/c1-11(14(17)18)10-16(2)7-4-8-19-13-6-3-5-12(15)9-13/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyIKANVJSCDRPZQP-UHFFFAOYSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid 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

2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid
CID 122120229
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
4-(3-iodophenoxy)butan-2-one
CID 62031790
3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
CID 55007792
3-(3-iodophenoxy)-N-propan-2-ylpropanamide
CID 55210430
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-(3-iodophenoxy)-2-methylpropanamide
CID 61400057
3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
CID 63067760
2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
CID 122120264
2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid
CID 105344905
3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086785
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid (CID 122120224) is 3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid is CC(CN(C)CCCOc1cccc(I)c1)C(=O)O.
What is the InChIKey of 3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid?
The InChIKey is IKANVJSCDRPZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO3/c1-11(14(17)18)10-16(2)7-4-8-19-13-6-3-5-12(15)9-13/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid?
3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid has a molecular weight of 377.22 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122120224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).