N-[1-(2-ethoxyphenyl)but-3-enyl]aniline

C18H21NO — CID 101416883

IUPACN-[1-(2-ethoxyphenyl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccccc1)c1ccccc1OCC
InChIInChI=1S/C18H21NO/c1-3-10-17(19-15-11-6-5-7-12-15)16-13-8-9-14-18(16)20-4-2/h3,5-9,11-14,17,19H,1,4,10H2,2H3
InChIKeySYKXCWJAGIAMDH-UHFFFAOYSA-N
MW267.37 g/mol
LogP4.81
Rot. Bonds7

About N-[1-(2-ethoxyphenyl)but-3-enyl]aniline

N-[1-(2-ethoxyphenyl)but-3-enyl]aniline (PubChem CID 101416883) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is N-[1-(2-ethoxyphenyl)but-3-enyl]aniline.

Molecular Properties

Compound NameN-[1-(2-ethoxyphenyl)but-3-enyl]aniline
PubChem CID101416883
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC NameN-[1-(2-ethoxyphenyl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccccc1)c1ccccc1OCC
InChIInChI=1S/C18H21NO/c1-3-10-17(19-15-11-6-5-7-12-15)16-13-8-9-14-18(16)20-4-2/h3,5-9,11-14,17,19H,1,4,10H2,2H3
InChIKeySYKXCWJAGIAMDH-UHFFFAOYSA-N
XLogP4.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethoxyphenyl)but-3-enyl]aniline?
The IUPAC name of N-[1-(2-ethoxyphenyl)but-3-enyl]aniline (CID 101416883) is N-[1-(2-ethoxyphenyl)but-3-enyl]aniline.
What is the SMILES notation for N-[1-(2-ethoxyphenyl)but-3-enyl]aniline?
The canonical SMILES for N-[1-(2-ethoxyphenyl)but-3-enyl]aniline is C=CCC(Nc1ccccc1)c1ccccc1OCC.
What is the InChIKey of N-[1-(2-ethoxyphenyl)but-3-enyl]aniline?
The InChIKey is SYKXCWJAGIAMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-3-10-17(19-15-11-6-5-7-12-15)16-13-8-9-14-18(16)20-4-2/h3,5-9,11-14,17,19H,1,4,10H2,2H3.
What are the key properties of N-[1-(2-ethoxyphenyl)but-3-enyl]aniline?
N-[1-(2-ethoxyphenyl)but-3-enyl]aniline has a molecular weight of 267.37 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethoxyphenyl)but-3-enyl]aniline is sourced from PubChem (CID 101416883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).