2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride

C16H24ClNO4 — CID 117067436

IUPAC2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride
SMILESCCN(CC)CCC(C(=O)O)C(C(=O)O)c1ccccc1.Cl
InChIInChI=1S/C16H23NO4.ClH/c1-3-17(4-2)11-10-13(15(18)19)14(16(20)21)12-8-6-5-7-9-12;/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,18,19)(H,20,21);1H
InChIKeyLLSPAXPWOJIUHS-UHFFFAOYSA-N
MW329.82 g/mol
LogP2.71
Rot. Bonds9

About 2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride

2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride (PubChem CID 117067436) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride
PubChem CID117067436
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Name2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride
SMILESCCN(CC)CCC(C(=O)O)C(C(=O)O)c1ccccc1.Cl
InChIInChI=1S/C16H23NO4.ClH/c1-3-17(4-2)11-10-13(15(18)19)14(16(20)21)12-8-6-5-7-9-12;/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,18,19)(H,20,21);1H
InChIKeyLLSPAXPWOJIUHS-UHFFFAOYSA-N
XLogP2.71
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate
CID 3060795
2-(diethylamino)ethanol;2-phenylpentanoic acid;hydrochloride
CID 21117618
N-chloro-N',N'-diethyl-1-phenylpropane-1,3-diamine
CID 23557495
(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
3-ethyl-2-phenylhexanoic acid
CID 143465377
(3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid
CID 123182974
(2R)-2-(diethylamino)-2-phenylacetic acid;hydrochloride
CID 66750067
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
N-[2-[2-(diethylamino)ethyl-methylamino]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride
CID 54601257
4-methyl-2,3-diphenylpentanoic acid
CID 13280236
3-(diethylamino)-1-phenylpropan-1-one;hydrochloride
CID 13496280
2-(diethylamino)ethyl 2,2-diphenylacetate;hydron;chloride
CID 657315

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride?
The IUPAC name of 2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride (CID 117067436) is 2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride is CCN(CC)CCC(C(=O)O)C(C(=O)O)c1ccccc1.Cl.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride?
The InChIKey is LLSPAXPWOJIUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4.ClH/c1-3-17(4-2)11-10-13(15(18)19)14(16(20)21)12-8-6-5-7-9-12;/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,18,19)(H,20,21);1H.
What are the key properties of 2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride?
2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride has a molecular weight of 329.82 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride is sourced from PubChem (CID 117067436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).