3-[4-(N-methylanilino)phenyl]prop-2-enoic acid

C16H15NO2 — CID 74580701

IUPAC3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
SMILESCN(c1ccccc1)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H15NO2/c1-17(14-5-3-2-4-6-14)15-10-7-13(8-11-15)9-12-16(18)19/h2-12H,1H3,(H,18,19)
InChIKeySQSPIGJUZPHVDU-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.55
Rot. Bonds4

About 3-[4-(N-methylanilino)phenyl]prop-2-enoic acid

3-[4-(N-methylanilino)phenyl]prop-2-enoic acid (PubChem CID 74580701) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[4-(N-methylanilino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
PubChem CID74580701
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
SMILESCN(c1ccccc1)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H15NO2/c1-17(14-5-3-2-4-6-14)15-10-7-13(8-11-15)9-12-16(18)19/h2-12H,1H3,(H,18,19)
InChIKeySQSPIGJUZPHVDU-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.55
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-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
CID 7125888
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996767
N-methyl-4-[2-[4-[2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline
CID 155621570
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid
CID 123339824

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-methylanilino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(N-methylanilino)phenyl]prop-2-enoic acid (CID 74580701) is 3-[4-(N-methylanilino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(N-methylanilino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(N-methylanilino)phenyl]prop-2-enoic acid is CN(c1ccccc1)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(N-methylanilino)phenyl]prop-2-enoic acid?
The InChIKey is SQSPIGJUZPHVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-17(14-5-3-2-4-6-14)15-10-7-13(8-11-15)9-12-16(18)19/h2-12H,1H3,(H,18,19).
What are the key properties of 3-[4-(N-methylanilino)phenyl]prop-2-enoic acid?
3-[4-(N-methylanilino)phenyl]prop-2-enoic acid has a molecular weight of 253.30 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-methylanilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 74580701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).