4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline

C26H29NO3 — CID 54799580

IUPAC4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline
SMILESc1ccc(CCOc2ccccc2CNc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C26H29NO3/c1-2-7-21(8-3-1)16-18-29-26-11-5-4-9-22(26)19-27-23-12-14-24(15-13-23)30-20-25-10-6-17-28-25/h1-5,7-9,11-15,25,27H,6,10,16-20H2
InChIKeyYPYLIPOOZDAHPS-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.48
Rot. Bonds10

About 4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline

4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline (PubChem CID 54799580) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline
PubChem CID54799580
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline
SMILESc1ccc(CCOc2ccccc2CNc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C26H29NO3/c1-2-7-21(8-3-1)16-18-29-26-11-5-4-9-22(26)19-27-23-12-14-24(15-13-23)30-20-25-10-6-17-28-25/h1-5,7-9,11-15,25,27H,6,10,16-20H2
InChIKeyYPYLIPOOZDAHPS-UHFFFAOYSA-N
XLogP5.48
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799584
N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline
CID 54802241
N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline
CID 54799401
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801255
N-[4-(oxolan-2-ylmethoxy)phenyl]-4-(2-phenylethoxy)benzamide
CID 4957999
N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799558
N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-phenylpropanamide
CID 40638862
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(2-phenylethoxy)benzamide
CID 17141950
N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 46736285
N-(cyclopropylmethyl)-4-(oxolan-2-ylmethoxy)aniline
CID 54799656
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799685
N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799559

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline?
The IUPAC name of 4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline (CID 54799580) is 4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline?
The canonical SMILES for 4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline is c1ccc(CCOc2ccccc2CNc2ccc(OCC3CCCO3)cc2)cc1.
What is the InChIKey of 4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline?
The InChIKey is YPYLIPOOZDAHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-2-7-21(8-3-1)16-18-29-26-11-5-4-9-22(26)19-27-23-12-14-24(15-13-23)30-20-25-10-6-17-28-25/h1-5,7-9,11-15,25,27H,6,10,16-20H2.
What are the key properties of 4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline?
4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline has a molecular weight of 403.52 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54799580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).