N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline

C25H27NO — CID 166798527

IUPACN,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline
SMILESC=CC(OCC)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H27NO/c1-3-25(27-4-2)23-16-11-17-24(18-23)26(19-21-12-7-5-8-13-21)20-22-14-9-6-10-15-22/h3,5-18,25H,1,4,19-20H2,2H3
InChIKeyIKKLGOQOSWFAPT-UHFFFAOYSA-N
MW357.50 g/mol
LogP6.16
Rot. Bonds9

About N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline

N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline (PubChem CID 166798527) has the molecular formula C25H27NO and a molecular weight of 357.50 g/mol. Its IUPAC name is N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline.

Molecular Properties

Compound NameN,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline
PubChem CID166798527
Molecular FormulaC25H27NO
Molecular Weight357.50 g/mol
Exact Mass357.21
IUPAC NameN,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline
SMILESC=CC(OCC)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H27NO/c1-3-25(27-4-2)23-16-11-17-24(18-23)26(19-21-12-7-5-8-13-21)20-22-14-9-6-10-15-22/h3,5-18,25H,1,4,19-20H2,2H3
InChIKeyIKKLGOQOSWFAPT-UHFFFAOYSA-N
XLogP6.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
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,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline?
The IUPAC name of N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline (CID 166798527) is N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline.
What is the SMILES notation for N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline?
The canonical SMILES for N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline is C=CC(OCC)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline?
The InChIKey is IKKLGOQOSWFAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO/c1-3-25(27-4-2)23-16-11-17-24(18-23)26(19-21-12-7-5-8-13-21)20-22-14-9-6-10-15-22/h3,5-18,25H,1,4,19-20H2,2H3.
What are the key properties of N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline?
N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline has a molecular weight of 357.50 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline is sourced from PubChem (CID 166798527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).