3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine

C20H25NO2 — CID 70475958

IUPAC3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine
SMILESCC(C)c1ccc(C(C)N)cc1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C11H17N.C9H8O2/c1-8(2)10-4-6-11(7-5-10)9(3)12;10-9(11)7-6-8-4-2-1-3-5-8/h4-9H,12H2,1-3H3;1-7H,(H,10,11)
InChIKeyICMFKHRPUHOAGU-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.61
Rot. Bonds4

About 3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine

3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine (PubChem CID 70475958) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine.

Molecular Properties

Compound Name3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine
PubChem CID70475958
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine
SMILESCC(C)c1ccc(C(C)N)cc1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C11H17N.C9H8O2/c1-8(2)10-4-6-11(7-5-10)9(3)12;10-9(11)7-6-8-4-2-1-3-5-8/h4-9H,12H2,1-3H3;1-7H,(H,10,11)
InChIKeyICMFKHRPUHOAGU-UHFFFAOYSA-N
XLogP4.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
(Z)-3-phenylprop-2-enoic acid
CID 5372954
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
1-(2-phenylethenyl)-4-propan-2-ylbenzene
CID 53397765
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
ethanol;3-phenylprop-2-enoic acid
CID 158830805

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine?
The IUPAC name of 3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine (CID 70475958) is 3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine.
What is the SMILES notation for 3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine?
The canonical SMILES for 3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine is CC(C)c1ccc(C(C)N)cc1.O=C(O)C=Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine?
The InChIKey is ICMFKHRPUHOAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.C9H8O2/c1-8(2)10-4-6-11(7-5-10)9(3)12;10-9(11)7-6-8-4-2-1-3-5-8/h4-9H,12H2,1-3H3;1-7H,(H,10,11).
What are the key properties of 3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine?
3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine has a molecular weight of 311.43 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine is sourced from PubChem (CID 70475958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).