benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium

C22H23BrNO2+ — CID 3785546

IUPACbenzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium
SMILESOC(COc1ccc(Br)cc1)C[NH+](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H22BrNO2/c23-19-11-13-22(14-12-19)26-17-21(25)16-24(20-9-5-2-6-10-20)15-18-7-3-1-4-8-18/h1-14,21,25H,15-17H2/p+1
InChIKeyDJULZTYWJOHOSU-UHFFFAOYSA-O
MW413.34 g/mol
LogP3.61
Rot. Bonds8

About benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium

benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium (PubChem CID 3785546) has the molecular formula C22H23BrNO2+ and a molecular weight of 413.34 g/mol. Its IUPAC name is benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium.

Molecular Properties

Compound Namebenzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium
PubChem CID3785546
Molecular FormulaC22H23BrNO2+
Molecular Weight413.34 g/mol
Exact Mass412.09
IUPAC Namebenzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium
SMILESOC(COc1ccc(Br)cc1)C[NH+](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H22BrNO2/c23-19-11-13-22(14-12-19)26-17-21(25)16-24(20-9-5-2-6-10-20)15-18-7-3-1-4-8-18/h1-14,21,25H,15-17H2/p+1
InChIKeyDJULZTYWJOHOSU-UHFFFAOYSA-O
XLogP3.61
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
dibenzyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 7105877
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium
CID 7459889
bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide
CID 44661681
[(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium
CID 7072663
1-benzyl-3-[3-(4-bromophenoxy)-2-hydroxypropyl]-5-phenylimidazolidine-2,4-dione
CID 60611151
1-(4-bromophenoxy)-4-methoxybutan-2-ol
CID 117236778
benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium
CID 2046874
2-(4-bromophenoxy)-1-phenylethanamine
CID 63771219
(2R)-1-bromo-3-(4-phenylphenoxy)propan-2-ol
CID 101048888
1-(4-bromophenoxy)-3-(cyclobutylamino)propan-2-ol
CID 55066785

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium?
The IUPAC name of benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium (CID 3785546) is benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium.
What is the SMILES notation for benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium?
The canonical SMILES for benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium is OC(COc1ccc(Br)cc1)C[NH+](Cc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium?
The InChIKey is DJULZTYWJOHOSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22BrNO2/c23-19-11-13-22(14-12-19)26-17-21(25)16-24(20-9-5-2-6-10-20)15-18-7-3-1-4-8-18/h1-14,21,25H,15-17H2/p+1.
What are the key properties of benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium?
benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium has a molecular weight of 413.34 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-(4-bromophenoxy)-2-hydroxypropyl]-phenylazanium is sourced from PubChem (CID 3785546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).