(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid

C12H15NO2 — CID 24950316

IUPAC(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
SMILESCN(C)Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H15NO2/c1-13(2)9-11-5-3-10(4-6-11)7-8-12(14)15/h3-8H,9H2,1-2H3,(H,14,15)/b8-7+
InChIKeyLKNPKKBYMBUIOU-BQYQJAHWSA-N
MW205.26 g/mol
LogP1.85
Rot. Bonds4

About (E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid (PubChem CID 24950316) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
PubChem CID24950316
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
SMILESCN(C)Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H15NO2/c1-13(2)9-11-5-3-10(4-6-11)7-8-12(14)15/h3-8H,9H2,1-2H3,(H,14,15)/b8-7+
InChIKeyLKNPKKBYMBUIOU-BQYQJAHWSA-N
XLogP1.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54971818
(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 71692542
(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
(E)-3-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]prop-2-enoic acid
CID 109375467
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866
3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906223
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271
3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912098
[4-[(dimethylamino)methyl]phenyl]methyl-methylcarbamic acid
CID 170154871
3-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908318
(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54992370

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid (CID 24950316) is (E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid is CN(C)Cc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is LKNPKKBYMBUIOU-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15NO2/c1-13(2)9-11-5-3-10(4-6-11)7-8-12(14)15/h3-8H,9H2,1-2H3,(H,14,15)/b8-7+.
What are the key properties of (E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid has a molecular weight of 205.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24950316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).