(2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol

C14H21BrNO3+ — CID 7165667

IUPAC(2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
SMILESC[N+]1(C[C@H](O)COc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C14H21BrNO3/c1-16(6-8-18-9-7-16)10-13(17)11-19-14-4-2-12(15)3-5-14/h2-5,13,17H,6-11H2,1H3/q+1/t13-/m0/s1
InChIKeySBUXJJDEGJJKOK-ZDUSSCGKSA-N
MW331.23 g/mol
LogP1.67
Rot. Bonds5

About (2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol

(2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol (PubChem CID 7165667) has the molecular formula C14H21BrNO3+ and a molecular weight of 331.23 g/mol. Its IUPAC name is (2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
PubChem CID7165667
Molecular FormulaC14H21BrNO3+
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name(2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
SMILESC[N+]1(C[C@H](O)COc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C14H21BrNO3/c1-16(6-8-18-9-7-16)10-13(17)11-19-14-4-2-12(15)3-5-14/h2-5,13,17H,6-11H2,1H3/q+1/t13-/m0/s1
InChIKeySBUXJJDEGJJKOK-ZDUSSCGKSA-N
XLogP1.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
CID 16807123
1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol
CID 23937938
1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide
CID 137321548
1-(2-fluorophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
CID 4601663
(2S)-1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 735568
1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol;hydron;chloride
CID 2999825
1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide
CID 46785787
1-(4-bromophenoxy)-4-methoxybutan-2-ol
CID 117236778
(2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol
CID 27452544
(2R)-1-(4-bromophenoxy)-3-(diethylamino)propan-2-ol
CID 26961688
(2S)-1-(4-bromophenoxy)-3-[(2-methyloxiran-2-yl)methoxy]propan-2-ol
CID 166487178
(2R)-1-(4-bromophenoxy)-3-(dibutylamino)propan-2-ol
CID 2520136

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol (CID 7165667) is (2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol is C[N+]1(C[C@H](O)COc2ccc(Br)cc2)CCOCC1.
What is the InChIKey of (2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol?
The InChIKey is SBUXJJDEGJJKOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21BrNO3/c1-16(6-8-18-9-7-16)10-13(17)11-19-14-4-2-12(15)3-5-14/h2-5,13,17H,6-11H2,1H3/q+1/t13-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol?
(2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol has a molecular weight of 331.23 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol is sourced from PubChem (CID 7165667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).