4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline

C27H27NO2 — CID 16723381

IUPAC4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline
SMILESC=CCC(Nc1ccc(OC)cc1)c1ccccc1C#CCOCc1ccccc1
InChIInChI=1S/C27H27NO2/c1-3-10-27(28-24-16-18-25(29-2)19-17-24)26-15-8-7-13-23(26)14-9-20-30-21-22-11-5-4-6-12-22/h3-8,11-13,15-19,27-28H,1,10,20-21H2,2H3
InChIKeyLCTZKZNGPREQTJ-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.99
Rot. Bonds9

About 4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline

4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline (PubChem CID 16723381) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline
PubChem CID16723381
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline
SMILESC=CCC(Nc1ccc(OC)cc1)c1ccccc1C#CCOCc1ccccc1
InChIInChI=1S/C27H27NO2/c1-3-10-27(28-24-16-18-25(29-2)19-17-24)26-15-8-7-13-23(26)14-9-20-30-21-22-11-5-4-6-12-22/h3-8,11-13,15-19,27-28H,1,10,20-21H2,2H3
InChIKeyLCTZKZNGPREQTJ-UHFFFAOYSA-N
XLogP5.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline
CID 7061567
4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
CID 139240301
4-fluoro-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
CID 11471240
1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-yn-1-ol
CID 25257990
phenyl-[2-(3-prop-2-enoxyprop-1-ynyl)phenyl]methanol
CID 165350820
benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
1-[1-(4-methoxyphenyl)but-3-enyl]-2-phenylhydrazine
CID 11471172
(E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol
CID 145494424
(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol
CID 69233656
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
4-methoxy-N-[(E)-1-(4-methylphenyl)-5-phenylpent-3-enyl]aniline
CID 102256773
N-[(E)-1-(4-chlorophenyl)-5-phenylpent-3-enyl]-4-methoxyaniline
CID 102081447

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline?
The IUPAC name of 4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline (CID 16723381) is 4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline.
What is the SMILES notation for 4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline?
The canonical SMILES for 4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline is C=CCC(Nc1ccc(OC)cc1)c1ccccc1C#CCOCc1ccccc1.
What is the InChIKey of 4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline?
The InChIKey is LCTZKZNGPREQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-3-10-27(28-24-16-18-25(29-2)19-17-24)26-15-8-7-13-23(26)14-9-20-30-21-22-11-5-4-6-12-22/h3-8,11-13,15-19,27-28H,1,10,20-21H2,2H3.
What are the key properties of 4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline?
4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline has a molecular weight of 397.52 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline is sourced from PubChem (CID 16723381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).