(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol

C13H20INO2 — CID 101075385

IUPAC(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
SMILESCC(C)(C)NC[C@H](O)COc1ccc(I)cc1
InChIInChI=1S/C13H20INO2/c1-13(2,3)15-8-11(16)9-17-12-6-4-10(14)5-7-12/h4-7,11,15-16H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyOZDKZFSTJCGNHH-NSHDSACASA-N
MW349.21 g/mol
LogP2.42
Rot. Bonds5

About (2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol

(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol (PubChem CID 101075385) has the molecular formula C13H20INO2 and a molecular weight of 349.21 g/mol. Its IUPAC name is (2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
PubChem CID101075385
Molecular FormulaC13H20INO2
Molecular Weight349.21 g/mol
Exact Mass349.05
IUPAC Name(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
SMILESCC(C)(C)NC[C@H](O)COc1ccc(I)cc1
InChIInChI=1S/C13H20INO2/c1-13(2,3)15-8-11(16)9-17-12-6-4-10(14)5-7-12/h4-7,11,15-16H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyOZDKZFSTJCGNHH-NSHDSACASA-N
XLogP2.42
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.42
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

(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
1-(tert-butylamino)-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propan-2-ol
CID 70134512
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824
1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol
CID 115475970
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-N-ethylbenzamide
CID 129404987
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
CID 115476132
1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol (CID 101075385) is (2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol is CC(C)(C)NC[C@H](O)COc1ccc(I)cc1.
What is the InChIKey of (2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol?
The InChIKey is OZDKZFSTJCGNHH-NSHDSACASA-N. The full InChI is InChI=1S/C13H20INO2/c1-13(2,3)15-8-11(16)9-17-12-6-4-10(14)5-7-12/h4-7,11,15-16H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol?
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol has a molecular weight of 349.21 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol is sourced from PubChem (CID 101075385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).