(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid

C13H17NO3 — CID 82152619

IUPAC(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
SMILESCCCCOc1ccc(/C=C\C(=O)O)cc1N
InChIInChI=1S/C13H17NO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4-7,9H,2-3,8,14H2,1H3,(H,15,16)/b7-5-
InChIKeyQVXBZYMVIZSWGA-ALCCZGGFSA-N
MW235.28 g/mol
LogP2.55
Rot. Bonds6

About (Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid

(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid (PubChem CID 82152619) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
PubChem CID82152619
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
SMILESCCCCOc1ccc(/C=C\C(=O)O)cc1N
InChIInChI=1S/C13H17NO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4-7,9H,2-3,8,14H2,1H3,(H,15,16)/b7-5-
InChIKeyQVXBZYMVIZSWGA-ALCCZGGFSA-N
XLogP2.55
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid
CID 54533769
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(Z)-3-(3-amino-4-butoxyphenyl)-N-butyl-N-ethylprop-2-enamide
CID 94760106
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(Z)-3-(3-amino-4-propoxyphenyl)-N-pentylprop-2-enamide
CID 82152955
(Z)-3-(3-amino-4-propoxyphenyl)-N,N-dimethylprop-2-enamide
CID 82153493
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990
(Z)-3-(3-amino-4-butoxyphenyl)-N-(4-methyl-2-pyridinyl)prop-2-enamide
CID 82153848
(Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
CID 94760111

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid (CID 82152619) is (Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid is CCCCOc1ccc(/C=C\C(=O)O)cc1N.
What is the InChIKey of (Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid?
The InChIKey is QVXBZYMVIZSWGA-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4-7,9H,2-3,8,14H2,1H3,(H,15,16)/b7-5-.
What are the key properties of (Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid?
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 82152619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).