1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol

C13H18I3NO2 — CID 115475970

IUPAC1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol
SMILESCC(C)(C)NCC(O)COc1c(I)cc(I)cc1I
InChIInChI=1S/C13H18I3NO2/c1-13(2,3)17-6-9(18)7-19-12-10(15)4-8(14)5-11(12)16/h4-5,9,17-18H,6-7H2,1-3H3
InChIKeyBXKVUKQGHQAYBE-UHFFFAOYSA-N
MW601.00 g/mol
LogP3.63
Rot. Bonds5

About 1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol

1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol (PubChem CID 115475970) has the molecular formula C13H18I3NO2 and a molecular weight of 601.00 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol
PubChem CID115475970
Molecular FormulaC13H18I3NO2
Molecular Weight601.00 g/mol
Exact Mass600.85
IUPAC Name1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol
SMILESCC(C)(C)NCC(O)COc1c(I)cc(I)cc1I
InChIInChI=1S/C13H18I3NO2/c1-13(2,3)17-6-9(18)7-19-12-10(15)4-8(14)5-11(12)16/h4-5,9,17-18H,6-7H2,1-3H3
InChIKeyBXKVUKQGHQAYBE-UHFFFAOYSA-N
XLogP3.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.00
LogP ≤ 53.63
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

(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol
CID 115476032
2-methyl-N-[2-(2,4,6-triiodophenoxy)ethyl]propan-2-amine
CID 63551677
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 115476077
1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518
(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 90672691
1-(tert-butylamino)-3-(2,3-diamino-4,5-dimethylphenoxy)propan-2-ol
CID 20513342
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol (CID 115475970) is 1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol is CC(C)(C)NCC(O)COc1c(I)cc(I)cc1I.
What is the InChIKey of 1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol?
The InChIKey is BXKVUKQGHQAYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18I3NO2/c1-13(2,3)17-6-9(18)7-19-12-10(15)4-8(14)5-11(12)16/h4-5,9,17-18H,6-7H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol?
1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol has a molecular weight of 601.00 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol is sourced from PubChem (CID 115475970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).