(E)-3-(4-aminophenyl)hex-2-enoic acid

C12H15NO2 — CID 112721870

IUPAC(E)-3-(4-aminophenyl)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C12H15NO2/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-8H,2-3,13H2,1H3,(H,14,15)/b10-8+
InChIKeyBPHGACRRTBDOIT-CSKARUKUSA-N
MW205.26 g/mol
LogP2.54
Rot. Bonds4

About (E)-3-(4-aminophenyl)hex-2-enoic acid

(E)-3-(4-aminophenyl)hex-2-enoic acid (PubChem CID 112721870) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)hex-2-enoic acid
PubChem CID112721870
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(E)-3-(4-aminophenyl)hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C12H15NO2/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-8H,2-3,13H2,1H3,(H,14,15)/b10-8+
InChIKeyBPHGACRRTBDOIT-CSKARUKUSA-N
XLogP2.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)hex-2-enoic acid?
The IUPAC name of (E)-3-(4-aminophenyl)hex-2-enoic acid (CID 112721870) is (E)-3-(4-aminophenyl)hex-2-enoic acid.
What is the SMILES notation for (E)-3-(4-aminophenyl)hex-2-enoic acid?
The canonical SMILES for (E)-3-(4-aminophenyl)hex-2-enoic acid is CCC/C(=C\C(=O)O)c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)hex-2-enoic acid?
The InChIKey is BPHGACRRTBDOIT-CSKARUKUSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-8H,2-3,13H2,1H3,(H,14,15)/b10-8+.
What are the key properties of (E)-3-(4-aminophenyl)hex-2-enoic acid?
(E)-3-(4-aminophenyl)hex-2-enoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)hex-2-enoic acid is sourced from PubChem (CID 112721870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).