1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol

C17H20INO2 — CID 63487659

IUPAC1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol
SMILESCCc1ccc(OCC(O)CNc2ccccc2I)cc1
InChIInChI=1S/C17H20INO2/c1-2-13-7-9-15(10-8-13)21-12-14(20)11-19-17-6-4-3-5-16(17)18/h3-10,14,19-20H,2,11-12H2,1H3
InChIKeyVKIMIQACQFMIJJ-UHFFFAOYSA-N
MW397.26 g/mol
LogP3.71
Rot. Bonds7

About 1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol

1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol (PubChem CID 63487659) has the molecular formula C17H20INO2 and a molecular weight of 397.26 g/mol. Its IUPAC name is 1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol.

Molecular Properties

Compound Name1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol
PubChem CID63487659
Molecular FormulaC17H20INO2
Molecular Weight397.26 g/mol
Exact Mass397.05
IUPAC Name1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol
SMILESCCc1ccc(OCC(O)CNc2ccccc2I)cc1
InChIInChI=1S/C17H20INO2/c1-2-13-7-9-15(10-8-13)21-12-14(20)11-19-17-6-4-3-5-16(17)18/h3-10,14,19-20H,2,11-12H2,1H3
InChIKeyVKIMIQACQFMIJJ-UHFFFAOYSA-N
XLogP3.71
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol
CID 60901769
1-(4-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43188012
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
1-(2-iodoanilino)-3-propan-2-yloxypropan-2-ol
CID 60902154
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-2,3-dimethylbutan-2-ol
CID 106190087
1-(4-bromophenoxy)-3-(2-ethylanilino)propan-2-ol
CID 60721029
1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 115581071
1-(4-ethylphenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909876
[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940355
1-(cyclopentylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 18838017
4-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]butan-2-ol
CID 64911209

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol?
The IUPAC name of 1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol (CID 63487659) is 1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol.
What is the SMILES notation for 1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol?
The canonical SMILES for 1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol is CCc1ccc(OCC(O)CNc2ccccc2I)cc1.
What is the InChIKey of 1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol?
The InChIKey is VKIMIQACQFMIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INO2/c1-2-13-7-9-15(10-8-13)21-12-14(20)11-19-17-6-4-3-5-16(17)18/h3-10,14,19-20H,2,11-12H2,1H3.
What are the key properties of 1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol?
1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol has a molecular weight of 397.26 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenoxy)-3-(2-iodoanilino)propan-2-ol is sourced from PubChem (CID 63487659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).