3-[4-(diethylamino)anilino]-2-methylpropanoic acid

C14H22N2O2 — CID 63179842

IUPAC3-[4-(diethylamino)anilino]-2-methylpropanoic acid
SMILESCCN(CC)c1ccc(NCC(C)C(=O)O)cc1
InChIInChI=1S/C14H22N2O2/c1-4-16(5-2)13-8-6-12(7-9-13)15-10-11(3)14(17)18/h6-9,11,15H,4-5,10H2,1-3H3,(H,17,18)
InChIKeySWBXZCZMQISWKI-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.67
Rot. Bonds7

About 3-[4-(diethylamino)anilino]-2-methylpropanoic acid

3-[4-(diethylamino)anilino]-2-methylpropanoic acid (PubChem CID 63179842) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[4-(diethylamino)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(diethylamino)anilino]-2-methylpropanoic acid
PubChem CID63179842
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-[4-(diethylamino)anilino]-2-methylpropanoic acid
SMILESCCN(CC)c1ccc(NCC(C)C(=O)O)cc1
InChIInChI=1S/C14H22N2O2/c1-4-16(5-2)13-8-6-12(7-9-13)15-10-11(3)14(17)18/h6-9,11,15H,4-5,10H2,1-3H3,(H,17,18)
InChIKeySWBXZCZMQISWKI-UHFFFAOYSA-N
XLogP2.67
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 63180167
(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
CID 93107526
2-[4-(diethylamino)anilino]acetic acid;dihydrochloride
CID 131880910
2-methyl-3-(4-phenylanilino)propanoic acid
CID 62253496
3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
CID 115219261
2-methyl-3-(pyridin-4-ylamino)propanoic acid
CID 46848736
2-[4-(diethylamino)anilino]-N-[4-(diethylamino)phenyl]acetamide
CID 109010373
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
1-N-(2-amino-4-methylpentyl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 83962963
3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
CID 62676272
5-[4-(diethylamino)anilino]pentanoic acid
CID 63180274
2-[4-(diethylamino)anilino]-N-phenylacetamide
CID 70365941

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(diethylamino)anilino]-2-methylpropanoic acid (CID 63179842) is 3-[4-(diethylamino)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(diethylamino)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(diethylamino)anilino]-2-methylpropanoic acid is CCN(CC)c1ccc(NCC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-(diethylamino)anilino]-2-methylpropanoic acid?
The InChIKey is SWBXZCZMQISWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-16(5-2)13-8-6-12(7-9-13)15-10-11(3)14(17)18/h6-9,11,15H,4-5,10H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-(diethylamino)anilino]-2-methylpropanoic acid?
3-[4-(diethylamino)anilino]-2-methylpropanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 63179842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).