3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride

C12H16ClNO2 — CID 163331518

IUPAC3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCNC/C=C/c1ccccc1
InChIInChI=1S/C12H15NO2.ClH/c14-12(15)8-10-13-9-4-7-11-5-2-1-3-6-11;/h1-7,13H,8-10H2,(H,14,15);1H/b7-4+;
InChIKeyDXCUMCOWFVAMQT-KQGICBIGSA-N
MW241.72 g/mol
LogP2.19
Rot. Bonds6

About 3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride

3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride (PubChem CID 163331518) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride
PubChem CID163331518
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCNC/C=C/c1ccccc1
InChIInChI=1S/C12H15NO2.ClH/c14-12(15)8-10-13-9-4-7-11-5-2-1-3-6-11;/h1-7,13H,8-10H2,(H,14,15);1H/b7-4+;
InChIKeyDXCUMCOWFVAMQT-KQGICBIGSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenylprop-2-enylamino)butanoic acid
CID 57368017
2-[[(Z)-3-phenylprop-2-enyl]amino]acetic acid
CID 99726876
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
(E)-5-phenylpent-4-enoic acid
CID 5370650
(Z)-3-phenyl-N-(2-phenylethyl)prop-2-en-1-amine
CID 93072278
N'-(3-phenylprop-2-enyl)propane-1,3-diamine
CID 76940305
2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol
CID 70598852
1-phenyl-2-(3-phenylprop-2-enylamino)ethanol;hydrochloride
CID 78411509
N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]methanesulfonamide
CID 62341302
1-[2-(3-phenylprop-2-enylamino)ethylamino]propan-2-ol
CID 4720329
3-phenylprop-2-enylcarbamothioic S-acid
CID 173357040

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride (CID 163331518) is 3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride is Cl.O=C(O)CCNC/C=C/c1ccccc1.
What is the InChIKey of 3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride?
The InChIKey is DXCUMCOWFVAMQT-KQGICBIGSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c14-12(15)8-10-13-9-4-7-11-5-2-1-3-6-11;/h1-7,13H,8-10H2,(H,14,15);1H/b7-4+;.
What are the key properties of 3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride?
3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 163331518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).