(2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid

C14H22N2O2 — CID 70186094

IUPAC(2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid
SMILESCCCN(CC)c1ccc(N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C14H22N2O2/c1-4-10-16(5-2)13-8-6-12(7-9-13)15-11(3)14(17)18/h6-9,11,15H,4-5,10H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyXMNUXQFUCZUYNM-NSHDSACASA-N
MW250.34 g/mol
LogP2.81
Rot. Bonds7

About (2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid

(2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid (PubChem CID 70186094) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid
PubChem CID70186094
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid
SMILESCCCN(CC)c1ccc(N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C14H22N2O2/c1-4-10-16(5-2)13-8-6-12(7-9-13)15-11(3)14(17)18/h6-9,11,15H,4-5,10H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyXMNUXQFUCZUYNM-NSHDSACASA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-[ethyl(propyl)amino]anilino]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-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid
CID 66174751
2-[N-ethyl-4-(3-methylbutan-2-ylamino)anilino]ethanol
CID 54866332
N-[4-(dipropylamino)phenyl]-2-methylpropanamide
CID 112985613
(2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid
CID 70397192
2-[N-ethyl-4-(hexan-2-ylamino)anilino]ethanol
CID 54866191
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
2-[4-(1,1-difluoropropan-2-ylamino)-N-ethylanilino]ethanol
CID 102869200
3-[4-(diethylamino)anilino]-2-methylpropanoic acid
CID 63179842
1-[4-(dipropylamino)phenyl]-3-propan-2-ylurea
CID 112985654
2-[3-(N-ethylanilino)propanoylamino]propanoic acid
CID 82042584
2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid
CID 59104816
3-(ethylamino)-N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]butanamide
CID 62837414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid?
The IUPAC name of (2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid (CID 70186094) is (2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid?
The canonical SMILES for (2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid is CCCN(CC)c1ccc(N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid?
The InChIKey is XMNUXQFUCZUYNM-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-10-16(5-2)13-8-6-12(7-9-13)15-11(3)14(17)18/h6-9,11,15H,4-5,10H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid?
(2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[ethyl(propyl)amino]anilino]propanoic acid is sourced from PubChem (CID 70186094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).