2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid

C16H23NO4 — CID 142115464

IUPAC2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid
SMILESCCN(CC)c1ccc(CC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-3-17(4-2)14-8-5-12(6-9-14)11-13(16(20)21)7-10-15(18)19/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHXGVHRZHZORYIZ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.64
Rot. Bonds9

About 2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid

2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid (PubChem CID 142115464) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid
PubChem CID142115464
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid
SMILESCCN(CC)c1ccc(CC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-3-17(4-2)14-8-5-12(6-9-14)11-13(16(20)21)7-10-15(18)19/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHXGVHRZHZORYIZ-UHFFFAOYSA-N
XLogP2.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886
4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid
CID 57307281
(2R)-1-[4-(diethylamino)phenyl]butan-2-ol
CID 94776154
2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid
CID 84752883
(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70074227
2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]propanoic acid
CID 83951103
(2S)-1-[4-(diethylamino)phenyl]propan-2-ol
CID 94776344
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
4-amino-5-[4-(dimethylamino)phenyl]pentanoic acid
CID 55154057
2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid
CID 19755648
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
CID 82320400

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid?
The IUPAC name of 2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid (CID 142115464) is 2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid is CCN(CC)c1ccc(CC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid?
The InChIKey is HXGVHRZHZORYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-17(4-2)14-8-5-12(6-9-14)11-13(16(20)21)7-10-15(18)19/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid?
2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid has a molecular weight of 293.36 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid is sourced from PubChem (CID 142115464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).