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

C11H13NO2 — CID 18680519

IUPAC(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
SMILESCN(C)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C11H13NO2/c1-12(2)10-5-3-4-9(8-10)6-7-11(13)14/h3-8H,1-2H3,(H,13,14)/b7-6+
InChIKeyNLGMIQPNCZHBQU-VOTSOKGWSA-N
MW191.23 g/mol
LogP1.85
Rot. Bonds3

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

(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid (PubChem CID 18680519) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
PubChem CID18680519
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
SMILESCN(C)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C11H13NO2/c1-12(2)10-5-3-4-9(8-10)6-7-11(13)14/h3-8H,1-2H3,(H,13,14)/b7-6+
InChIKeyNLGMIQPNCZHBQU-VOTSOKGWSA-N
XLogP1.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
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-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907328
(E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid
CID 80638679
3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
CID 74580701
(E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid
CID 155125622
N-[3-[3-(dimethylamino)phenyl]prop-2-enyl]acetamide
CID 169465474
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
(E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid
CID 50995047
(E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824538
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid (CID 18680519) is (E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid is CN(C)c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid?
The InChIKey is NLGMIQPNCZHBQU-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H13NO2/c1-12(2)10-5-3-4-9(8-10)6-7-11(13)14/h3-8H,1-2H3,(H,13,14)/b7-6+.
What are the key properties of (E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid has a molecular weight of 191.23 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 18680519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).