(E)-3-(1-phenylethylamino)hex-4-enoic acid

C14H19NO2 — CID 70277932

IUPAC(E)-3-(1-phenylethylamino)hex-4-enoic acid
SMILESC/C=C/C(CC(=O)O)NC(C)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-3-7-13(10-14(16)17)15-11(2)12-8-5-4-6-9-12/h3-9,11,13,15H,10H2,1-2H3,(H,16,17)/b7-3+
InChIKeyFAVUCNZEJRBXAL-XVNBXDOJSA-N
MW233.31 g/mol
LogP2.76
Rot. Bonds6

About (E)-3-(1-phenylethylamino)hex-4-enoic acid

(E)-3-(1-phenylethylamino)hex-4-enoic acid (PubChem CID 70277932) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (E)-3-(1-phenylethylamino)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-phenylethylamino)hex-4-enoic acid
PubChem CID70277932
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(E)-3-(1-phenylethylamino)hex-4-enoic acid
SMILESC/C=C/C(CC(=O)O)NC(C)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-3-7-13(10-14(16)17)15-11(2)12-8-5-4-6-9-12/h3-9,11,13,15H,10H2,1-2H3,(H,16,17)/b7-3+
InChIKeyFAVUCNZEJRBXAL-XVNBXDOJSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-3-(1-phenylethylamino)hex-4-enoic 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

3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
N-[(1R)-1-phenylethyl]but-2-enamide
CID 778457
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
(2R)-3-fluoro-2-(1-phenylethylamino)propanoic acid
CID 71360379
[(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride
CID 67829395
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 66667433
(3R)-3-(benzhydrylamino)butanoic acid
CID 69229544
propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate
CID 11358229
N-ethyl-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 78952919
2-(1-phenylethylamino)butanamide
CID 62899453
5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid
CID 59855513
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-phenylethylamino)hex-4-enoic acid?
The IUPAC name of (E)-3-(1-phenylethylamino)hex-4-enoic acid (CID 70277932) is (E)-3-(1-phenylethylamino)hex-4-enoic acid.
What is the SMILES notation for (E)-3-(1-phenylethylamino)hex-4-enoic acid?
The canonical SMILES for (E)-3-(1-phenylethylamino)hex-4-enoic acid is C/C=C/C(CC(=O)O)NC(C)c1ccccc1.
What is the InChIKey of (E)-3-(1-phenylethylamino)hex-4-enoic acid?
The InChIKey is FAVUCNZEJRBXAL-XVNBXDOJSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-7-13(10-14(16)17)15-11(2)12-8-5-4-6-9-12/h3-9,11,13,15H,10H2,1-2H3,(H,16,17)/b7-3+.
What are the key properties of (E)-3-(1-phenylethylamino)hex-4-enoic acid?
(E)-3-(1-phenylethylamino)hex-4-enoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-phenylethylamino)hex-4-enoic acid is sourced from PubChem (CID 70277932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).