[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide

C15H28BrN3O2 — CID 141054164

IUPAC[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide
SMILESCC[N+](CC)(CC)CC(O)COc1ccc(N)cc1N.[Br-]
InChIInChI=1S/C15H28N3O2.BrH/c1-4-18(5-2,6-3)10-13(19)11-20-15-8-7-12(16)9-14(15)17;/h7-9,13,19H,4-6,10-11,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyYQTZGRAOKVRIQM-UHFFFAOYSA-M
MW362.31 g/mol
LogP-1.53
Rot. Bonds8

About [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide

[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide (PubChem CID 141054164) has the molecular formula C15H28BrN3O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide.

Molecular Properties

Compound Name[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide
PubChem CID141054164
Molecular FormulaC15H28BrN3O2
Molecular Weight362.31 g/mol
Exact Mass361.14
IUPAC Name[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide
SMILESCC[N+](CC)(CC)CC(O)COc1ccc(N)cc1N.[Br-]
InChIInChI=1S/C15H28N3O2.BrH/c1-4-18(5-2,6-3)10-13(19)11-20-15-8-7-12(16)9-14(15)17;/h7-9,13,19H,4-6,10-11,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyYQTZGRAOKVRIQM-UHFFFAOYSA-M
XLogP-1.53
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride
CID 141054171
1-amino-3-(2,4-diaminophenoxy)propan-2-ol
CID 19835524
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654
4-propoxybenzene-1,3-diamine
CID 69462115
(2,4-diaminophenyl) propanoate
CID 89154714
2,3-bis(2,4-diaminophenoxy)propan-1-ol;tetrahydrochloride
CID 20510277
1-[2-amino-4-(methyldiazenyl)phenoxy]butan-2-ol
CID 19098775
4-[(2,4-diaminophenoxy)methoxy]benzene-1,3-diamine
CID 15801088
bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride
CID 68566061
3-(4-amino-2-methoxyphenoxy)propane-1,2-diol
CID 82842415
4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine
CID 20551659
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide?
The IUPAC name of [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide (CID 141054164) is [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide.
What is the SMILES notation for [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide?
The canonical SMILES for [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide is CC[N+](CC)(CC)CC(O)COc1ccc(N)cc1N.[Br-].
What is the InChIKey of [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide?
The InChIKey is YQTZGRAOKVRIQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28N3O2.BrH/c1-4-18(5-2,6-3)10-13(19)11-20-15-8-7-12(16)9-14(15)17;/h7-9,13,19H,4-6,10-11,16-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide?
[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide has a molecular weight of 362.31 g/mol, XLogP of -1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide is sourced from PubChem (CID 141054164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).