N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C19H29NO8 — CID 117066920

IUPACN,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CC(C)Oc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H21NO.C6H8O7/c1-4-14(5-2)11-12(3)15-13-9-7-6-8-10-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-10,12H,4-5,11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUPQMJOISQBJJRB-UHFFFAOYSA-N
MW399.44 g/mol
LogP1.55
Rot. Bonds11

About N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 117066920) has the molecular formula C19H29NO8 and a molecular weight of 399.44 g/mol. Its IUPAC name is N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID117066920
Molecular FormulaC19H29NO8
Molecular Weight399.44 g/mol
Exact Mass399.19
IUPAC NameN,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CC(C)Oc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H21NO.C6H8O7/c1-4-14(5-2)11-12(3)15-13-9-7-6-8-10-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-10,12H,4-5,11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUPQMJOISQBJJRB-UHFFFAOYSA-N
XLogP1.55
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 3064935
3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 138396941
N,N-dimethyl-2-phenoxypropan-1-amine
CID 15082323
3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium
CID 57354248
N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23623269
1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175908505
2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium
CID 146567455
N,N-diethyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]pentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 21153446
N,N-dimethyl-2-phenoxypropan-1-amine;hydrochloride
CID 117066903
benzene;ethane;2-phenoxypropan-1-ol
CID 145115512
2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen
CID 159690868
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 131720338

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 117066920) is N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CC(C)Oc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is UPQMJOISQBJJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.C6H8O7/c1-4-14(5-2)11-12(3)15-13-9-7-6-8-10-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-10,12H,4-5,11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 399.44 g/mol, XLogP of 1.55, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-phenoxypropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 117066920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).