2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride

C13H22Cl2N2O2 — CID 18314886

IUPAC2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
SMILESCCN(CC)c1ccc(CC(N)C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C13H20N2O2.2ClH/c1-3-15(4-2)11-7-5-10(6-8-11)9-12(14)13(16)17;;/h5-8,12H,3-4,9,14H2,1-2H3,(H,16,17);2*1H
InChIKeyFREVDWRBZRDHGR-UHFFFAOYSA-N
MW309.24 g/mol
LogP2.33
Rot. Bonds6

About 2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride

2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride (PubChem CID 18314886) has the molecular formula C13H22Cl2N2O2 and a molecular weight of 309.24 g/mol. Its IUPAC name is 2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
PubChem CID18314886
Molecular FormulaC13H22Cl2N2O2
Molecular Weight309.24 g/mol
Exact Mass308.11
IUPAC Name2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
SMILESCCN(CC)c1ccc(CC(N)C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C13H20N2O2.2ClH/c1-3-15(4-2)11-7-5-10(6-8-11)9-12(14)13(16)17;;/h5-8,12H,3-4,9,14H2,1-2H3,(H,16,17);2*1H
InChIKeyFREVDWRBZRDHGR-UHFFFAOYSA-N
XLogP2.33
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 52.33
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-[benzyl(ethyl)amino]phenyl]propanoic acid
CID 170880297
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
CID 170879560
(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
CID 54430735
2-amino-3-[3-(diethylamino)phenyl]propanoic acid
CID 22603383
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid
CID 170880204
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride?
The IUPAC name of 2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride (CID 18314886) is 2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride is CCN(CC)c1ccc(CC(N)C(=O)O)cc1.Cl.Cl.
What is the InChIKey of 2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride?
The InChIKey is FREVDWRBZRDHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.2ClH/c1-3-15(4-2)11-7-5-10(6-8-11)9-12(14)13(16)17;;/h5-8,12H,3-4,9,14H2,1-2H3,(H,16,17);2*1H.
What are the key properties of 2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride?
2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride has a molecular weight of 309.24 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 18314886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).