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

C14H19NO2 — CID 43273166

IUPAC(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCCC(C)N(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H19NO2/c1-4-11(2)15(3)13-8-5-12(6-9-13)7-10-14(16)17/h5-11H,4H2,1-3H3,(H,16,17)/b10-7+
InChIKeyCVNIEHHXSRLUTF-JXMROGBWSA-N
MW233.31 g/mol
LogP3.02
Rot. Bonds5

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

(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid (PubChem CID 43273166) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
PubChem CID43273166
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCCC(C)N(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H19NO2/c1-4-11(2)15(3)13-8-5-12(6-9-13)7-10-14(16)17/h5-11H,4H2,1-3H3,(H,16,17)/b10-7+
InChIKeyCVNIEHHXSRLUTF-JXMROGBWSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.02
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(ethyl)amino]phenyl]prop-2-enoic acid
CID 43274794
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
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid
CID 123339824
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 104553923
3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid
CID 76912170
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
(E)-3-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912201
(E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid
CID 114062940

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid (CID 43273166) is (E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid is CCC(C)N(C)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is CVNIEHHXSRLUTF-JXMROGBWSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-11(2)15(3)13-8-5-12(6-9-13)7-10-14(16)17/h5-11H,4H2,1-3H3,(H,16,17)/b10-7+.
What are the key properties of (E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 233.31 g/mol, XLogP of 3.02, 5 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(methyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43273166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).