4-(3-phenylprop-2-enylamino)butanoic acid

C13H17NO2 — CID 57368017

IUPAC4-(3-phenylprop-2-enylamino)butanoic acid
SMILESO=C(O)CCCNCC=Cc1ccccc1
InChIInChI=1S/C13H17NO2/c15-13(16)9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-4,6-8,14H,5,9-11H2,(H,15,16)
InChIKeyQWZLXYONXWXDJY-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.15
Rot. Bonds7

About 4-(3-phenylprop-2-enylamino)butanoic acid

4-(3-phenylprop-2-enylamino)butanoic acid (PubChem CID 57368017) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(3-phenylprop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-phenylprop-2-enylamino)butanoic acid
PubChem CID57368017
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(3-phenylprop-2-enylamino)butanoic acid
SMILESO=C(O)CCCNCC=Cc1ccccc1
InChIInChI=1S/C13H17NO2/c15-13(16)9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-4,6-8,14H,5,9-11H2,(H,15,16)
InChIKeyQWZLXYONXWXDJY-UHFFFAOYSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-phenylprop-2-enylamino)butanoic 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-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride
CID 163331518
2-[[(Z)-3-phenylprop-2-enyl]amino]acetic acid
CID 99726876
N'-(3-phenylprop-2-enyl)propane-1,3-diamine
CID 76940305
N'-(3-phenylprop-2-enyl)pentane-1,5-diamine
CID 175973371
3-[[(E)-3-phenylprop-2-enyl]amino]-N-propan-2-ylpropanamide
CID 112688565
N-tert-butyl-3-[[(E)-3-phenylprop-2-enyl]amino]propanamide
CID 112689881
N',N'-dimethyl-N-[(Z)-3-phenylprop-2-enyl]propane-1,3-diamine
CID 93072425
N-[3-[[(E)-3-phenylprop-2-enyl]amino]propyl]methanesulfonamide
CID 103638583
(E)-5-phenylpent-4-enoic acid
CID 5370650
(Z)-3-phenyl-N-(2-phenylethyl)prop-2-en-1-amine
CID 93072278
N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine
CID 17214982
2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol
CID 70598852

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylprop-2-enylamino)butanoic acid?
The IUPAC name of 4-(3-phenylprop-2-enylamino)butanoic acid (CID 57368017) is 4-(3-phenylprop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-(3-phenylprop-2-enylamino)butanoic acid?
The canonical SMILES for 4-(3-phenylprop-2-enylamino)butanoic acid is O=C(O)CCCNCC=Cc1ccccc1.
What is the InChIKey of 4-(3-phenylprop-2-enylamino)butanoic acid?
The InChIKey is QWZLXYONXWXDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(16)9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-4,6-8,14H,5,9-11H2,(H,15,16).
What are the key properties of 4-(3-phenylprop-2-enylamino)butanoic acid?
4-(3-phenylprop-2-enylamino)butanoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylprop-2-enylamino)butanoic acid is sourced from PubChem (CID 57368017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).