[2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate

C14H20INO3 — CID 59017798

IUPAC[2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(O)CNc1cccc(I)c1
InChIInChI=1S/C14H20INO3/c1-3-10(2)14(18)19-9-13(17)8-16-12-6-4-5-11(15)7-12/h4-7,10,13,16-17H,3,8-9H2,1-2H3
InChIKeyXDNIRBGFQGMHIQ-UHFFFAOYSA-N
MW377.22 g/mol
LogP2.65
Rot. Bonds7

About [2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate

[2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate (PubChem CID 59017798) has the molecular formula C14H20INO3 and a molecular weight of 377.22 g/mol. Its IUPAC name is [2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate
PubChem CID59017798
Molecular FormulaC14H20INO3
Molecular Weight377.22 g/mol
Exact Mass377.05
IUPAC Name[2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(O)CNc1cccc(I)c1
InChIInChI=1S/C14H20INO3/c1-3-10(2)14(18)19-9-13(17)8-16-12-6-4-5-11(15)7-12/h4-7,10,13,16-17H,3,8-9H2,1-2H3
InChIKeyXDNIRBGFQGMHIQ-UHFFFAOYSA-N
XLogP2.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-4-(3-iodoanilino)butanoate
CID 103236703
1-(2-butoxyethoxy)-3-(3-iodoanilino)propan-2-ol
CID 60900613
1-chloro-3-(3-iodoanilino)propan-2-ol
CID 168641034
1-(3-iodoanilino)-3-(2-methoxyphenoxy)propan-2-ol
CID 60900225
1-cyclohexyloxy-3-(3-iodoanilino)propan-2-ol
CID 60899841
[2-hydroxy-3-(methylamino)propyl] 2-methylbutanoate
CID 134215870
3-iodo-N-(3-methoxy-2-methylpropyl)aniline
CID 116500847
3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzamide
CID 107811092
1-(3-iodoanilino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60899650
3-iodo-N-(2-methylpentyl)aniline
CID 43124492
2-(3-iodoanilino)-N-propan-2-ylacetamide
CID 28829975
1-(3-butan-2-yloxyanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 62328410

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate?
The IUPAC name of [2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate (CID 59017798) is [2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate.
What is the SMILES notation for [2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate?
The canonical SMILES for [2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate is CCC(C)C(=O)OCC(O)CNc1cccc(I)c1.
What is the InChIKey of [2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate?
The InChIKey is XDNIRBGFQGMHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO3/c1-3-10(2)14(18)19-9-13(17)8-16-12-6-4-5-11(15)7-12/h4-7,10,13,16-17H,3,8-9H2,1-2H3.
What are the key properties of [2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate?
[2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate has a molecular weight of 377.22 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate is sourced from PubChem (CID 59017798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).