N-(2,2-diethoxy-1-phenylbut-3-enyl)aniline

C20H25NO2 — CID 139263417

IUPACN-(2,2-diethoxy-1-phenylbut-3-enyl)aniline
SMILESC=CC(OCC)(OCC)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-4-20(22-5-2,23-6-3)19(17-13-9-7-10-14-17)21-18-15-11-8-12-16-18/h4,7-16,19,21H,1,5-6H2,2-3H3
InChIKeyNCIXDVCRNCUATG-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.80
Rot. Bonds9

About N-(2,2-diethoxy-1-phenylbut-3-enyl)aniline

N-(2,2-diethoxy-1-phenylbut-3-enyl)aniline (PubChem CID 139263417) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-(2,2-diethoxy-1-phenylbut-3-enyl)aniline.

Molecular Properties

Compound NameN-(2,2-diethoxy-1-phenylbut-3-enyl)aniline
PubChem CID139263417
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC NameN-(2,2-diethoxy-1-phenylbut-3-enyl)aniline
SMILESC=CC(OCC)(OCC)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-4-20(22-5-2,23-6-3)19(17-13-9-7-10-14-17)21-18-15-11-8-12-16-18/h4,7-16,19,21H,1,5-6H2,2-3H3
InChIKeyNCIXDVCRNCUATG-UHFFFAOYSA-N
XLogP4.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxy-1-phenylbut-3-enyl)aniline?
The IUPAC name of N-(2,2-diethoxy-1-phenylbut-3-enyl)aniline (CID 139263417) is N-(2,2-diethoxy-1-phenylbut-3-enyl)aniline.
What is the SMILES notation for N-(2,2-diethoxy-1-phenylbut-3-enyl)aniline?
The canonical SMILES for N-(2,2-diethoxy-1-phenylbut-3-enyl)aniline is C=CC(OCC)(OCC)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of N-(2,2-diethoxy-1-phenylbut-3-enyl)aniline?
The InChIKey is NCIXDVCRNCUATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-4-20(22-5-2,23-6-3)19(17-13-9-7-10-14-17)21-18-15-11-8-12-16-18/h4,7-16,19,21H,1,5-6H2,2-3H3.
What are the key properties of N-(2,2-diethoxy-1-phenylbut-3-enyl)aniline?
N-(2,2-diethoxy-1-phenylbut-3-enyl)aniline has a molecular weight of 311.43 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxy-1-phenylbut-3-enyl)aniline is sourced from PubChem (CID 139263417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).