(E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid

C14H16BrNO2 — CID 114062954

IUPAC(E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
SMILESC=CCN(CC)c1ccc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C14H16BrNO2/c1-3-9-16(4-2)13-7-5-11(10-12(13)15)6-8-14(17)18/h3,5-8,10H,1,4,9H2,2H3,(H,17,18)/b8-6+
InChIKeyMCJLWFQWPDEIES-SOFGYWHQSA-N
MW310.19 g/mol
LogP3.56
Rot. Bonds6

About (E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114062954) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
PubChem CID114062954
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name(E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
SMILESC=CCN(CC)c1ccc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C14H16BrNO2/c1-3-9-16(4-2)13-7-5-11(10-12(13)15)6-8-14(17)18/h3,5-8,10H,1,4,9H2,2H3,(H,17,18)/b8-6+
InChIKeyMCJLWFQWPDEIES-SOFGYWHQSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.56
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
(E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid
CID 114062940
(E)-3-[3-chloro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339648
(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid
CID 114061882
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid
CID 76936219
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838
(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633168
(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
CID 102995308
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid
CID 131238070
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid (CID 114062954) is (E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid is C=CCN(CC)c1ccc(/C=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is MCJLWFQWPDEIES-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-3-9-16(4-2)13-7-5-11(10-12(13)15)6-8-14(17)18/h3,5-8,10H,1,4,9H2,2H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 310.19 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114062954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).