1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C21H33NO10 — CID 3064935

IUPAC1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOc1ccccc1OCC(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H25NO3.C6H8O7/c1-4-16(5-2)10-11-18-14-8-6-7-9-15(14)19-12-13(3)17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,13,17H,4-5,10-12H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBXZNZYUGYFYHST-UHFFFAOYSA-N
MW459.49 g/mol
LogP0.92
Rot. Bonds14

About 1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 3064935) has the molecular formula C21H33NO10 and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID3064935
Molecular FormulaC21H33NO10
Molecular Weight459.49 g/mol
Exact Mass459.21
IUPAC Name1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOc1ccccc1OCC(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H25NO3.C6H8O7/c1-4-16(5-2)10-11-18-14-8-6-7-9-15(14)19-12-13(3)17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,13,17H,4-5,10-12H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBXZNZYUGYFYHST-UHFFFAOYSA-N
XLogP0.92
TPSA174.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 138396941
2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen
CID 159690868
N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 117066920
2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 71314728
2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23619282
N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 117067905
(E)-3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-ol
CID 6435722
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol
CID 158644905
1-[2-[2-(diethylamino)ethoxy]phenyl]butan-1-one
CID 30287
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 131720338
[2-[2-(diethylamino)ethoxy]phenyl]boronic acid
CID 43145279
(1S)-1-[2-[2-(diethylamino)ethoxy]phenyl]propan-1-ol
CID 78930393

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 3064935) is 1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCOc1ccccc1OCC(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BXZNZYUGYFYHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3.C6H8O7/c1-4-16(5-2)10-11-18-14-8-6-7-9-15(14)19-12-13(3)17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,13,17H,4-5,10-12H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 459.49 g/mol, XLogP of 0.92, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 3064935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).