2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid

C13H20N2O3 — CID 66174751

IUPAC2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid
SMILESCCN(CCO)c1ccc(NC(C)C(=O)O)cc1
InChIInChI=1S/C13H20N2O3/c1-3-15(8-9-16)12-6-4-11(5-7-12)14-10(2)13(17)18/h4-7,10,14,16H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyVOOJZSHGPXRBDH-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.39
Rot. Bonds7

About 2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid

2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid (PubChem CID 66174751) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid.

Molecular Properties

Compound Name2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid
PubChem CID66174751
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid
SMILESCCN(CCO)c1ccc(NC(C)C(=O)O)cc1
InChIInChI=1S/C13H20N2O3/c1-3-15(8-9-16)12-6-4-11(5-7-12)14-10(2)13(17)18/h4-7,10,14,16H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyVOOJZSHGPXRBDH-UHFFFAOYSA-N
XLogP1.39
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid
CID 70186094
2-[N-ethyl-4-(3-methylbutan-2-ylamino)anilino]ethanol
CID 54866332
2-[4-(1,1-difluoropropan-2-ylamino)-N-ethylanilino]ethanol
CID 102869200
2-[N-ethyl-4-(hexan-2-ylamino)anilino]ethanol
CID 54866191
2-[N-ethyl-4-(heptan-3-ylamino)anilino]ethanol
CID 63945933
3-(ethylamino)-N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]butanamide
CID 62837414
N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-hydroxybutanamide
CID 79204146
2-[N-ethyl-4-(1-pyrrolidin-2-ylpropan-2-ylamino)anilino]ethanol
CID 79538338
tert-butyl N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]carbamate
CID 65143042
(1S)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 63371070
2-[4-(2-hydroxyethyl)anilino]propanoic acid
CID 66174351
2-amino-N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]hexanamide
CID 60945538

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid?
The IUPAC name of 2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid (CID 66174751) is 2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid.
What is the SMILES notation for 2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid?
The canonical SMILES for 2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid is CCN(CCO)c1ccc(NC(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid?
The InChIKey is VOOJZSHGPXRBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-15(8-9-16)12-6-4-11(5-7-12)14-10(2)13(17)18/h4-7,10,14,16H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid?
2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid is sourced from PubChem (CID 66174751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).