2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid

C18H19NO2 — CID 66996652

IUPAC2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid
SMILESCN(C)Cc1ccc(C=Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H19NO2/c1-19(2)13-15-9-7-14(8-10-15)11-12-16-5-3-4-6-17(16)18(20)21/h3-12H,13H2,1-2H3,(H,20,21)
InChIKeyRNLZUVXNIQZEQO-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.62
Rot. Bonds5

About 2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid

2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid (PubChem CID 66996652) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid
PubChem CID66996652
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid
SMILESCN(C)Cc1ccc(C=Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H19NO2/c1-19(2)13-15-9-7-14(8-10-15)11-12-16-5-3-4-6-17(16)18(20)21/h3-12H,13H2,1-2H3,(H,20,21)
InChIKeyRNLZUVXNIQZEQO-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-phenylphenyl)ethenyl]benzoic acid
CID 46868614
N,N-dimethyl-1-phenylmethanamine;2-hydroxybenzoic acid
CID 159920944
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
2-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 54428539
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid
CID 54188462
2-but-1-enylbenzoic acid
CID 66860810
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
1-phenyl-2-[2-(2-phenylethenyl)phenyl]ethane-1,2-dione
CID 141311966
2-[2-(2-phenylethenyl)phenyl]but-2-enoic acid
CID 67279232
2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169473456
N-(4-ethylphenyl)-2-[(E)-2-phenylethenyl]benzamide
CID 72696812

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid?
The IUPAC name of 2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid (CID 66996652) is 2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid is CN(C)Cc1ccc(C=Cc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid?
The InChIKey is RNLZUVXNIQZEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-19(2)13-15-9-7-14(8-10-15)11-12-16-5-3-4-6-17(16)18(20)21/h3-12H,13H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid?
2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid has a molecular weight of 281.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 66996652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).