(2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol

C15H22BrNO3 — CID 125487722

IUPAC(2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESC=CCOc1cc(Br)ccc1OC[C@@H](O)CNC(C)C
InChIInChI=1S/C15H22BrNO3/c1-4-7-19-15-8-12(16)5-6-14(15)20-10-13(18)9-17-11(2)3/h4-6,8,11,13,17-18H,1,7,9-10H2,2-3H3/t13-/m0/s1
InChIKeyOYPMPRGUCFNFJW-ZDUSSCGKSA-N
MW344.25 g/mol
LogP2.75
Rot. Bonds9

About (2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol

(2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 125487722) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is (2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
PubChem CID125487722
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name(2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESC=CCOc1cc(Br)ccc1OC[C@@H](O)CNC(C)C
InChIInChI=1S/C15H22BrNO3/c1-4-7-19-15-8-12(16)5-6-14(15)20-10-13(18)9-17-11(2)3/h4-6,8,11,13,17-18H,1,7,9-10H2,2-3H3/t13-/m0/s1
InChIKeyOYPMPRGUCFNFJW-ZDUSSCGKSA-N
XLogP2.75
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107283636
(2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487700
(2R)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487699
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 2992441
1-(4-amino-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154192524
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol
CID 115401723
1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol
CID 113466518
1-(4-bromo-2-methylphenoxy)-3-(methylamino)propan-2-ol
CID 63216610
1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154089676
3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-prop-2-enylphenol
CID 71374364
1-(4-ethyl-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107664454

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol (CID 125487722) is (2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol is C=CCOc1cc(Br)ccc1OC[C@@H](O)CNC(C)C.
What is the InChIKey of (2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is OYPMPRGUCFNFJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-4-7-19-15-8-12(16)5-6-14(15)20-10-13(18)9-17-11(2)3/h4-6,8,11,13,17-18H,1,7,9-10H2,2-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol?
(2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 344.25 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 125487722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).