(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid

C14H18BrNO2 — CID 114061882

IUPAC(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid
SMILESCCCN(CC)c1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C14H18BrNO2/c1-3-9-16(4-2)13-7-6-12(15)10-11(13)5-8-14(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)/b8-5+
InChIKeyVEMQFKNUERRLMK-VMPITWQZSA-N
MW312.21 g/mol
LogP3.78
Rot. Bonds6

About (E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid

(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114061882) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid
PubChem CID114061882
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid
SMILESCCCN(CC)c1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C14H18BrNO2/c1-3-9-16(4-2)13-7-6-12(15)10-11(13)5-8-14(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)/b8-5+
InChIKeyVEMQFKNUERRLMK-VMPITWQZSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.78
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-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 76910035
(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114061884
ethyl 3-[5-bromo-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
CID 91122893
(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 43309807
(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114858301
3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid
CID 76977943
(E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 114062954
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
(E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 107400021
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
(E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid
CID 43364791
2-[ethyl(propyl)amino]-5-fluorobenzaldehyde
CID 43312974

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid (CID 114061882) is (E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid is CCCN(CC)c1ccc(Br)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is VEMQFKNUERRLMK-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-9-16(4-2)13-7-6-12(15)10-11(13)5-8-14(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)/b8-5+.
What are the key properties of (E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 312.21 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114061882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).