(E)-4-(4-aminophenyl)hept-3-enoic acid

C13H17NO2 — CID 112721867

IUPAC(E)-4-(4-aminophenyl)hept-3-enoic acid
SMILESCCC/C(=C\CC(=O)O)c1ccc(N)cc1
InChIInChI=1S/C13H17NO2/c1-2-3-10(6-9-13(15)16)11-4-7-12(14)8-5-11/h4-8H,2-3,9,14H2,1H3,(H,15,16)/b10-6+
InChIKeyMUZMTQJLNDEOFR-UXBLZVDNSA-N
MW219.28 g/mol
LogP2.93
Rot. Bonds5

About (E)-4-(4-aminophenyl)hept-3-enoic acid

(E)-4-(4-aminophenyl)hept-3-enoic acid (PubChem CID 112721867) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-4-(4-aminophenyl)hept-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-aminophenyl)hept-3-enoic acid
PubChem CID112721867
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-4-(4-aminophenyl)hept-3-enoic acid
SMILESCCC/C(=C\CC(=O)O)c1ccc(N)cc1
InChIInChI=1S/C13H17NO2/c1-2-3-10(6-9-13(15)16)11-4-7-12(14)8-5-11/h4-8H,2-3,9,14H2,1H3,(H,15,16)/b10-6+
InChIKeyMUZMTQJLNDEOFR-UXBLZVDNSA-N
XLogP2.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-ethylsulfanylphenyl)hept-3-enoic acid
CID 83958405
(E)-3-(4-aminophenyl)hex-2-enoic acid
CID 112721870
(E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid
CID 83957877
4-hydroxyhept-3-enoic acid
CID 88690122
4-(4-aminophenyl)-5-(4-ethoxyphenyl)pent-4-enoic acid
CID 70626719
(E)-4-(2,5-dimethoxyphenyl)hept-3-enoic acid
CID 83958691
4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate
CID 88657157
1-(4-aminophenyl)propan-1-one
CID 6270
bis(4-aminobenzoic acid);butane-1,1-diol
CID 66968350
butane;ethyl 4-aminobenzoate
CID 67389405
4-amino-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6392052
4-amino-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 9070750

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-aminophenyl)hept-3-enoic acid?
The IUPAC name of (E)-4-(4-aminophenyl)hept-3-enoic acid (CID 112721867) is (E)-4-(4-aminophenyl)hept-3-enoic acid.
What is the SMILES notation for (E)-4-(4-aminophenyl)hept-3-enoic acid?
The canonical SMILES for (E)-4-(4-aminophenyl)hept-3-enoic acid is CCC/C(=C\CC(=O)O)c1ccc(N)cc1.
What is the InChIKey of (E)-4-(4-aminophenyl)hept-3-enoic acid?
The InChIKey is MUZMTQJLNDEOFR-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-3-10(6-9-13(15)16)11-4-7-12(14)8-5-11/h4-8H,2-3,9,14H2,1H3,(H,15,16)/b10-6+.
What are the key properties of (E)-4-(4-aminophenyl)hept-3-enoic acid?
(E)-4-(4-aminophenyl)hept-3-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-aminophenyl)hept-3-enoic acid is sourced from PubChem (CID 112721867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).