[2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane

C13H20NO2+ — CID 156805282

IUPAC[2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane
SMILESCC.C[NH2+]c1ccccc1/C=C(\C)C(=O)O
InChIInChI=1S/C11H13NO2.C2H6/c1-8(11(13)14)7-9-5-3-4-6-10(9)12-2;1-2/h3-7,12H,1-2H3,(H,13,14);1-2H3/p+1/b8-7+;
InChIKeyIBZHPCSNDQWXRD-USRGLUTNSA-O
MW222.31 g/mol
LogP2.03
Rot. Bonds3

About [2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane

[2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane (PubChem CID 156805282) has the molecular formula C13H20NO2+ and a molecular weight of 222.31 g/mol. Its IUPAC name is [2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane.

Molecular Properties

Compound Name[2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane
PubChem CID156805282
Molecular FormulaC13H20NO2+
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name[2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane
SMILESCC.C[NH2+]c1ccccc1/C=C(\C)C(=O)O
InChIInChI=1S/C11H13NO2.C2H6/c1-8(11(13)14)7-9-5-3-4-6-10(9)12-2;1-2/h3-7,12H,1-2H3,(H,13,14);1-2H3/p+1/b8-7+;
InChIKeyIBZHPCSNDQWXRD-USRGLUTNSA-O
XLogP2.03
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane 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-(2-formylphenyl)-2-methylprop-2-enoic acid
CID 54486948
(E)-3-(2-ethylphenyl)-2-methylprop-2-enoic acid
CID 19101070
3-(2-carboxyprop-1-enyl)phthalic acid
CID 66924424
2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid
CID 66674641
3-[2-(methoxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 79725443
(E)-3-anthracen-1-yl-2-methylprop-2-enoic acid
CID 22062621
(E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid
CID 170872977
2-methyl-3-(2-prop-2-enylphenyl)prop-2-enoic acid
CID 67283763
(E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid
CID 67681163
3-(2-formyl-6-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 88526652
(E)-3-(3-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 139788872
(E)-3-(2-cyclohexylphenyl)-2-methylprop-2-enoic acid
CID 66903010

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane?
The IUPAC name of [2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane (CID 156805282) is [2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane.
What is the SMILES notation for [2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane?
The canonical SMILES for [2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane is CC.C[NH2+]c1ccccc1/C=C(\C)C(=O)O.
What is the InChIKey of [2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane?
The InChIKey is IBZHPCSNDQWXRD-USRGLUTNSA-O. The full InChI is InChI=1S/C11H13NO2.C2H6/c1-8(11(13)14)7-9-5-3-4-6-10(9)12-2;1-2/h3-7,12H,1-2H3,(H,13,14);1-2H3/p+1/b8-7+;.
What are the key properties of [2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane?
[2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane has a molecular weight of 222.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane is sourced from PubChem (CID 156805282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).