[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate

C14H21NO5 — CID 5134016

IUPAC[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate
SMILESO=C(OCC(O)CN(CCO)CCO)c1ccccc1
InChIInChI=1S/C14H21NO5/c16-8-6-15(7-9-17)10-13(18)11-20-14(19)12-4-2-1-3-5-12/h1-5,13,16-18H,6-11H2
InChIKeyYQRUQCTZHRILGV-UHFFFAOYSA-N
MW283.32 g/mol
LogP-0.51
Rot. Bonds9

About [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate

[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate (PubChem CID 5134016) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate.

Molecular Properties

Compound Name[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate
PubChem CID5134016
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate
SMILESO=C(OCC(O)CN(CCO)CCO)c1ccccc1
InChIInChI=1S/C14H21NO5/c16-8-6-15(7-9-17)10-13(18)11-20-14(19)12-4-2-1-3-5-12/h1-5,13,16-18H,6-11H2
InChIKeyYQRUQCTZHRILGV-UHFFFAOYSA-N
XLogP-0.51
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 6380648
CID 6380648
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate
CID 11437635
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
1-(2-aminophenoxy)-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 61244457

Frequently Asked Questions

What is the IUPAC name of [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate?
The IUPAC name of [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate (CID 5134016) is [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate.
What is the SMILES notation for [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate?
The canonical SMILES for [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate is O=C(OCC(O)CN(CCO)CCO)c1ccccc1.
What is the InChIKey of [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate?
The InChIKey is YQRUQCTZHRILGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c16-8-6-15(7-9-17)10-13(18)11-20-14(19)12-4-2-1-3-5-12/h1-5,13,16-18H,6-11H2.
What are the key properties of [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate?
[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate has a molecular weight of 283.32 g/mol, XLogP of -0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate is sourced from PubChem (CID 5134016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).