(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid

C15H21NO2 — CID 43274794

IUPAC(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid
SMILESCCC(C)N(CC)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H21NO2/c1-4-12(3)16(5-2)14-9-6-13(7-10-14)8-11-15(17)18/h6-12H,4-5H2,1-3H3,(H,17,18)/b11-8+
InChIKeyZVLOESBZBOSXEB-DHZHZOJOSA-N
MW247.34 g/mol
LogP3.41
Rot. Bonds6

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

(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 43274794) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid
PubChem CID43274794
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid
SMILESCCC(C)N(CC)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H21NO2/c1-4-12(3)16(5-2)14-9-6-13(7-10-14)8-11-15(17)18/h6-12H,4-5H2,1-3H3,(H,17,18)/b11-8+
InChIKeyZVLOESBZBOSXEB-DHZHZOJOSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.41
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-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 43273166
(E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 106531407
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid
CID 123339824
(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 71692542
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 70186302
2-(N-ethyl-4-formylanilino)propanoic acid
CID 54172194
3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996767
3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
CID 74580701
(E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80634082
(E)-N-[4-[ethyl(propan-2-yl)amino]phenyl]-3-phenylprop-2-enamide
CID 7892131

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid (CID 43274794) is (E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid is CCC(C)N(CC)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is ZVLOESBZBOSXEB-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-12(3)16(5-2)14-9-6-13(7-10-14)8-11-15(17)18/h6-12H,4-5H2,1-3H3,(H,17,18)/b11-8+.
What are the key properties of (E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43274794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).