3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene

C23H34N2O — CID 142352450

IUPAC3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene
SMILESC=CC.CCc1ccc(C(CC=O)CNC)cc1.NCc1ccccc1
InChIInChI=1S/C13H19NO.C7H9N.C3H6/c1-3-11-4-6-12(7-5-11)13(8-9-15)10-14-2;8-6-7-4-2-1-3-5-7;1-3-2/h4-7,9,13-14H,3,8,10H2,1-2H3;1-5H,6,8H2;3H,1H2,2H3
InChIKeyUJKALURKSNYARJ-UHFFFAOYSA-N
MW354.54 g/mol
LogP4.48
Rot. Bonds7

About 3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene

3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene (PubChem CID 142352450) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene.

Molecular Properties

Compound Name3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene
PubChem CID142352450
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene
SMILESC=CC.CCc1ccc(C(CC=O)CNC)cc1.NCc1ccccc1
InChIInChI=1S/C13H19NO.C7H9N.C3H6/c1-3-11-4-6-12(7-5-11)13(8-9-15)10-14-2;8-6-7-4-2-1-3-5-7;1-3-2/h4-7,9,13-14H,3,8,10H2,1-2H3;1-5H,6,8H2;3H,1H2,2H3
InChIKeyUJKALURKSNYARJ-UHFFFAOYSA-N
XLogP4.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene?
The IUPAC name of 3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene (CID 142352450) is 3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene.
What is the SMILES notation for 3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene?
The canonical SMILES for 3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene is C=CC.CCc1ccc(C(CC=O)CNC)cc1.NCc1ccccc1.
What is the InChIKey of 3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene?
The InChIKey is UJKALURKSNYARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.C7H9N.C3H6/c1-3-11-4-6-12(7-5-11)13(8-9-15)10-14-2;8-6-7-4-2-1-3-5-7;1-3-2/h4-7,9,13-14H,3,8,10H2,1-2H3;1-5H,6,8H2;3H,1H2,2H3.
What are the key properties of 3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene?
3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene has a molecular weight of 354.54 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-4-(methylamino)butanal;phenylmethanamine;prop-1-ene is sourced from PubChem (CID 142352450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).