(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid

C15H15NO2 — CID 91757089

IUPAC(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid
SMILESCN(C)c1ccc(/C=C/C(=O)O)c2ccccc12
InChIInChI=1S/C15H15NO2/c1-16(2)14-9-7-11(8-10-15(17)18)12-5-3-4-6-13(12)14/h3-10H,1-2H3,(H,17,18)/b10-8+
InChIKeyZODXXCYTSLUQEQ-CSKARUKUSA-N
MW241.29 g/mol
LogP3.00
Rot. Bonds3

About (E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid

(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid (PubChem CID 91757089) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid
PubChem CID91757089
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid
SMILESCN(C)c1ccc(/C=C/C(=O)O)c2ccccc12
InChIInChI=1S/C15H15NO2/c1-16(2)14-9-7-11(8-10-15(17)18)12-5-3-4-6-13(12)14/h3-10H,1-2H3,(H,17,18)/b10-8+
InChIKeyZODXXCYTSLUQEQ-CSKARUKUSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid
CID 59092286
N,N-dimethyl-4-[(E)-2-pyridin-2-ylethenyl]naphthalen-1-amine
CID 90435851
(E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid
CID 67681158
(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid
CID 114858425
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]naphthalen-1-amine
CID 59412956
3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
CID 174578374
4-(dimethylamino)naphthalene-1-carboxylate
CID 7005026
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid
CID 122703391
N,N-diphenyl-4-[4-[4-(N-phenylanilino)naphthalen-1-yl]buta-1,3-dienyl]naphthalen-1-amine
CID 58898602

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid (CID 91757089) is (E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid is CN(C)c1ccc(/C=C/C(=O)O)c2ccccc12.
What is the InChIKey of (E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid?
The InChIKey is ZODXXCYTSLUQEQ-CSKARUKUSA-N. The full InChI is InChI=1S/C15H15NO2/c1-16(2)14-9-7-11(8-10-15(17)18)12-5-3-4-6-13(12)14/h3-10H,1-2H3,(H,17,18)/b10-8+.
What are the key properties of (E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid?
(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 91757089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).