2-[4-(diethylamino)anilino]acetic acid;dihydrochloride

C12H20Cl2N2O2 — CID 131880910

IUPAC2-[4-(diethylamino)anilino]acetic acid;dihydrochloride
SMILESCCN(CC)c1ccc(NCC(=O)O)cc1.Cl.Cl
InChIInChI=1S/C12H18N2O2.2ClH/c1-3-14(4-2)11-7-5-10(6-8-11)13-9-12(15)16;;/h5-8,13H,3-4,9H2,1-2H3,(H,15,16);2*1H
InChIKeyGYLRBGPYJUUMGU-UHFFFAOYSA-N
MW295.21 g/mol
LogP2.87
Rot. Bonds6

About 2-[4-(diethylamino)anilino]acetic acid;dihydrochloride

2-[4-(diethylamino)anilino]acetic acid;dihydrochloride (PubChem CID 131880910) has the molecular formula C12H20Cl2N2O2 and a molecular weight of 295.21 g/mol. Its IUPAC name is 2-[4-(diethylamino)anilino]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-(diethylamino)anilino]acetic acid;dihydrochloride
PubChem CID131880910
Molecular FormulaC12H20Cl2N2O2
Molecular Weight295.21 g/mol
Exact Mass294.09
IUPAC Name2-[4-(diethylamino)anilino]acetic acid;dihydrochloride
SMILESCCN(CC)c1ccc(NCC(=O)O)cc1.Cl.Cl
InChIInChI=1S/C12H18N2O2.2ClH/c1-3-14(4-2)11-7-5-10(6-8-11)13-9-12(15)16;;/h5-8,13H,3-4,9H2,1-2H3,(H,15,16);2*1H
InChIKeyGYLRBGPYJUUMGU-UHFFFAOYSA-N
XLogP2.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 52.87
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

2-[4-(diethylamino)anilino]-N-[4-(diethylamino)phenyl]acetamide
CID 109010373
2-[4-(diethylamino)anilino]-N-phenylacetamide
CID 70365941
2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
5-[4-(diethylamino)anilino]pentanoic acid
CID 63180274
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
3-[4-(diethylamino)anilino]-2-methylpropanoic acid
CID 63179842
[4-(diethylamino)phenyl]urea;hydrochloride
CID 140506859
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
2-[4-(diethylamino)anilino]-N-(2-phenylethyl)acetamide
CID 109000006
2-[4-(diethylamino)anilino]-N-(2-methylphenyl)acetamide
CID 109007146
(Z)-4-[4-(diethylamino)anilino]-2-ethylbut-2-enoic acid
CID 103250381
2-[4-(diethylamino)anilino]ethanethiol
CID 83962996

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)anilino]acetic acid;dihydrochloride?
The IUPAC name of 2-[4-(diethylamino)anilino]acetic acid;dihydrochloride (CID 131880910) is 2-[4-(diethylamino)anilino]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[4-(diethylamino)anilino]acetic acid;dihydrochloride?
The canonical SMILES for 2-[4-(diethylamino)anilino]acetic acid;dihydrochloride is CCN(CC)c1ccc(NCC(=O)O)cc1.Cl.Cl.
What is the InChIKey of 2-[4-(diethylamino)anilino]acetic acid;dihydrochloride?
The InChIKey is GYLRBGPYJUUMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.2ClH/c1-3-14(4-2)11-7-5-10(6-8-11)13-9-12(15)16;;/h5-8,13H,3-4,9H2,1-2H3,(H,15,16);2*1H.
What are the key properties of 2-[4-(diethylamino)anilino]acetic acid;dihydrochloride?
2-[4-(diethylamino)anilino]acetic acid;dihydrochloride has a molecular weight of 295.21 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)anilino]acetic acid;dihydrochloride is sourced from PubChem (CID 131880910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).