dibenzyl(1,3-dihydroxypropan-2-yl)azanium

C17H22NO2+ — CID 86307049

IUPACdibenzyl(1,3-dihydroxypropan-2-yl)azanium
SMILESOCC(CO)[NH+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H21NO2/c19-13-17(14-20)18(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17,19-20H,11-14H2/p+1
InChIKeyGFYRDQXZVIHUKQ-UHFFFAOYSA-O
MW272.37 g/mol
LogP0.62
Rot. Bonds7

About dibenzyl(1,3-dihydroxypropan-2-yl)azanium

dibenzyl(1,3-dihydroxypropan-2-yl)azanium (PubChem CID 86307049) has the molecular formula C17H22NO2+ and a molecular weight of 272.37 g/mol. Its IUPAC name is dibenzyl(1,3-dihydroxypropan-2-yl)azanium.

Molecular Properties

Compound Namedibenzyl(1,3-dihydroxypropan-2-yl)azanium
PubChem CID86307049
Molecular FormulaC17H22NO2+
Molecular Weight272.37 g/mol
Exact Mass272.16
IUPAC Namedibenzyl(1,3-dihydroxypropan-2-yl)azanium
SMILESOCC(CO)[NH+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H21NO2/c19-13-17(14-20)18(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17,19-20H,11-14H2/p+1
InChIKeyGFYRDQXZVIHUKQ-UHFFFAOYSA-O
XLogP0.62
TPSA44.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(dibenzylazaniumyl)propanoate
CID 42201076
benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium
CID 2054628
phenylmethanol;tungsten
CID 166544439
phenylmethanol;hydrate
CID 68812705
phenylmethanol;zirconium
CID 18688174
dibenzyl(dithiocarboxy)azanium
CID 101383309
2-amino-3-phenylpropan-1-ol;methanamine
CID 162684961
benzyl(ditert-butyl)azanium
CID 58320117
sodium;phenylmethanol;hydroxide
CID 67303637
azane;phenylmethanol;hydrochloride
CID 173141367
molecular hydrogen;phenylmethanol
CID 158888584
ethane-1,2-diol;phenylmethanol
CID 69228462

Frequently Asked Questions

What is the IUPAC name of dibenzyl(1,3-dihydroxypropan-2-yl)azanium?
The IUPAC name of dibenzyl(1,3-dihydroxypropan-2-yl)azanium (CID 86307049) is dibenzyl(1,3-dihydroxypropan-2-yl)azanium.
What is the SMILES notation for dibenzyl(1,3-dihydroxypropan-2-yl)azanium?
The canonical SMILES for dibenzyl(1,3-dihydroxypropan-2-yl)azanium is OCC(CO)[NH+](Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of dibenzyl(1,3-dihydroxypropan-2-yl)azanium?
The InChIKey is GFYRDQXZVIHUKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21NO2/c19-13-17(14-20)18(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17,19-20H,11-14H2/p+1.
What are the key properties of dibenzyl(1,3-dihydroxypropan-2-yl)azanium?
dibenzyl(1,3-dihydroxypropan-2-yl)azanium has a molecular weight of 272.37 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl(1,3-dihydroxypropan-2-yl)azanium is sourced from PubChem (CID 86307049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).