2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid

C15H24N2O3 — CID 82315438

IUPAC2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid
SMILESCCCC(NCC(O)c1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C15H24N2O3/c1-4-5-13(15(19)20)16-10-14(18)11-6-8-12(9-7-11)17(2)3/h6-9,13-14,16,18H,4-5,10H2,1-3H3,(H,19,20)
InChIKeyACDMNKOFRMHQDQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.63
Rot. Bonds8

About 2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid

2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid (PubChem CID 82315438) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid
PubChem CID82315438
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid
SMILESCCCC(NCC(O)c1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C15H24N2O3/c1-4-5-13(15(19)20)16-10-14(18)11-6-8-12(9-7-11)17(2)3/h6-9,13-14,16,18H,4-5,10H2,1-3H3,(H,19,20)
InChIKeyACDMNKOFRMHQDQ-UHFFFAOYSA-N
XLogP1.63
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]hexanoic acid
CID 82312954
2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]acetic acid
CID 82315419
(2R)-2-[[4-(dimethylamino)phenyl]carbamoylamino]pentanoic acid
CID 107566268
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
N'-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N-(2-methylpropyl)oxamide
CID 90581629
1-cyclopentyl-3-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]urea
CID 97106056
1-cyclopentyl-3-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]urea
CID 71803751
2-[3-(dimethylamino)anilino]pentanoic acid
CID 83041129
2-[(3-amino-2-hydroxy-3-oxopropyl)amino]pentanoic acid
CID 106174583
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3,5-dimethylbenzamide
CID 90581411
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 90581699
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-ethylsulfanylbenzamide
CID 97105946

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid (CID 82315438) is 2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid is CCCC(NCC(O)c1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid?
The InChIKey is ACDMNKOFRMHQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-5-13(15(19)20)16-10-14(18)11-6-8-12(9-7-11)17(2)3/h6-9,13-14,16,18H,4-5,10H2,1-3H3,(H,19,20).
What are the key properties of 2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid?
2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid has a molecular weight of 280.37 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid is sourced from PubChem (CID 82315438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).