(E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid

C12H15NO2 — CID 23037284

IUPAC(E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid
SMILESCC(C)c1ccc(/C=C/C(=O)O)cc1N
InChIInChI=1S/C12H15NO2/c1-8(2)10-5-3-9(7-11(10)13)4-6-12(14)15/h3-8H,13H2,1-2H3,(H,14,15)/b6-4+
InChIKeyLTUSYCBXTIKZHF-GQCTYLIASA-N
MW205.26 g/mol
LogP2.49
Rot. Bonds3

About (E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid

(E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid (PubChem CID 23037284) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid
PubChem CID23037284
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid
SMILESCC(C)c1ccc(/C=C/C(=O)O)cc1N
InChIInChI=1S/C12H15NO2/c1-8(2)10-5-3-9(7-11(10)13)4-6-12(14)15/h3-8H,13H2,1-2H3,(H,14,15)/b6-4+
InChIKeyLTUSYCBXTIKZHF-GQCTYLIASA-N
XLogP2.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.49
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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Related Compounds

(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
3-[4-(2-aminophenyl)phenyl]prop-2-enoic acid
CID 67741417
3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22682627
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid
CID 70015103
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid (CID 23037284) is (E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid is CC(C)c1ccc(/C=C/C(=O)O)cc1N.
What is the InChIKey of (E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid?
The InChIKey is LTUSYCBXTIKZHF-GQCTYLIASA-N. The full InChI is InChI=1S/C12H15NO2/c1-8(2)10-5-3-9(7-11(10)13)4-6-12(14)15/h3-8H,13H2,1-2H3,(H,14,15)/b6-4+.
What are the key properties of (E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid?
(E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 23037284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).