2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid

C14H22N2O2 — CID 170880204

IUPAC2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid
SMILESCCN(CC)c1ccc(CC(N)C(=O)O)c(C)c1
InChIInChI=1S/C14H22N2O2/c1-4-16(5-2)12-7-6-11(10(3)8-12)9-13(15)14(17)18/h6-8,13H,4-5,9,15H2,1-3H3,(H,17,18)
InChIKeyWVGICULDYXHRIE-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.80
Rot. Bonds6

About 2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid

2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid (PubChem CID 170880204) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid
PubChem CID170880204
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid
SMILESCCN(CC)c1ccc(CC(N)C(=O)O)c(C)c1
InChIInChI=1S/C14H22N2O2/c1-4-16(5-2)12-7-6-11(10(3)8-12)9-13(15)14(17)18/h6-8,13H,4-5,9,15H2,1-3H3,(H,17,18)
InChIKeyWVGICULDYXHRIE-UHFFFAOYSA-N
XLogP1.80
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.80
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-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886
ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate
CID 170886126
2-amino-3-[3-(diethylamino)phenyl]propanoic acid
CID 22603383
2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396432
4-(2-aminopropyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline
CID 55236601
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid
CID 21295204
4-[[4-(diethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 86063425
2-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130041752
4-(2-aminobutyl)-3-methyl-N,N-dipropylaniline
CID 63786915
2-amino-4-(N-ethyl-4-methylanilino)butanoic acid
CID 63052954
2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid
CID 170880297

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid (CID 170880204) is 2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid is CCN(CC)c1ccc(CC(N)C(=O)O)c(C)c1.
What is the InChIKey of 2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid?
The InChIKey is WVGICULDYXHRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-16(5-2)12-7-6-11(10(3)8-12)9-13(15)14(17)18/h6-8,13H,4-5,9,15H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid?
2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 1.80, 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)-2-methylphenyl]propanoic acid is sourced from PubChem (CID 170880204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).