2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid

C18H22N2O2 — CID 170880297

IUPAC2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid
SMILESCCN(Cc1ccccc1)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C18H22N2O2/c1-2-20(13-15-6-4-3-5-7-15)16-10-8-14(9-11-16)12-17(19)18(21)22/h3-11,17H,2,12-13,19H2,1H3,(H,21,22)
InChIKeyYRHOODUOUBQWIF-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.67
Rot. Bonds7

About 2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid

2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid (PubChem CID 170880297) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid
PubChem CID170880297
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid
SMILESCCN(Cc1ccccc1)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C18H22N2O2/c1-2-20(13-15-6-4-3-5-7-15)16-10-8-14(9-11-16)12-17(19)18(21)22/h3-11,17H,2,12-13,19H2,1H3,(H,21,22)
InChIKeyYRHOODUOUBQWIF-UHFFFAOYSA-N
XLogP2.67
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
CID 170879560
2-amino-3-[3-(diethylamino)phenyl]propanoic acid
CID 22603383
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid (CID 170880297) is 2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid is CCN(Cc1ccccc1)c1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid?
The InChIKey is YRHOODUOUBQWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-20(13-15-6-4-3-5-7-15)16-10-8-14(9-11-16)12-17(19)18(21)22/h3-11,17H,2,12-13,19H2,1H3,(H,21,22).
What are the key properties of 2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid?
2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid has a molecular weight of 298.39 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 2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 170880297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).