[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium

C13H21BrNO3+ — CID 7832296

IUPAC[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium
SMILESCC[C@H](CO)[NH2+]C[C@@H](O)COc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO3/c1-2-11(8-16)15-7-12(17)9-18-13-5-3-4-10(14)6-13/h3-6,11-12,15-17H,2,7-9H2,1H3/p+1/t11-,12-/m1/s1
InChIKeyABLMDJKBDHGMKE-VXGBXAGGSA-O
MW319.22 g/mol
LogP0.52
Rot. Bonds8

About [(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium

[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium (PubChem CID 7832296) has the molecular formula C13H21BrNO3+ and a molecular weight of 319.22 g/mol. Its IUPAC name is [(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium
PubChem CID7832296
Molecular FormulaC13H21BrNO3+
Molecular Weight319.22 g/mol
Exact Mass318.07
IUPAC Name[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium
SMILESCC[C@H](CO)[NH2+]C[C@@H](O)COc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO3/c1-2-11(8-16)15-7-12(17)9-18-13-5-3-4-10(14)6-13/h3-6,11-12,15-17H,2,7-9H2,1H3/p+1/t11-,12-/m1/s1
InChIKeyABLMDJKBDHGMKE-VXGBXAGGSA-O
XLogP0.52
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium
CID 2502096
(2R)-1-(3-bromophenoxy)pentan-2-ol
CID 159297241
2-[(3-bromophenoxy)methyl]butan-1-ol
CID 117241907
[(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium
CID 2144762
[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium
CID 2141739
4-(3-bromophenoxy)-3-hydroxybutanoic acid
CID 82093685
1-(4-aminophenoxy)-3-(3-bromophenoxy)propan-2-ol
CID 62264936
1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol
CID 113464617
[3-(3-bromophenoxy)-2-hydroxypropyl] formate
CID 89316807
1-(3-bromophenoxy)-3-cyclopentylpropan-2-ol
CID 103160598
1-(3-bromophenoxy)-3-(octylamino)propan-2-ol
CID 115567734
3-[[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]methyl]pentan-3-ol
CID 65111894

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium?
The IUPAC name of [(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium (CID 7832296) is [(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium.
What is the SMILES notation for [(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium?
The canonical SMILES for [(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium is CC[C@H](CO)[NH2+]C[C@@H](O)COc1cccc(Br)c1.
What is the InChIKey of [(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium?
The InChIKey is ABLMDJKBDHGMKE-VXGBXAGGSA-O. The full InChI is InChI=1S/C13H20BrNO3/c1-2-11(8-16)15-7-12(17)9-18-13-5-3-4-10(14)6-13/h3-6,11-12,15-17H,2,7-9H2,1H3/p+1/t11-,12-/m1/s1.
What are the key properties of [(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium?
[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium has a molecular weight of 319.22 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium is sourced from PubChem (CID 7832296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).