2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol

C23H21NO — CID 141072177

IUPAC2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21NO/c1-23(2,25)18-17-19-13-15-22(16-14-19)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,25H,1-2H3
InChIKeyZMPKNULPNFEOSL-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.28
Rot. Bonds3

About 2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol

2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol (PubChem CID 141072177) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol
PubChem CID141072177
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21NO/c1-23(2,25)18-17-19-13-15-22(16-14-19)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,25H,1-2H3
InChIKeyZMPKNULPNFEOSL-UHFFFAOYSA-N
XLogP5.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 11735713
4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol
CID 68865611
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol
CID 158504494
4-tert-butyl-N,N-diphenylaniline
CID 11312667
2-amino-4-phenylbut-3-yn-2-ol
CID 143801475
azane;N,N-diphenylaniline;methane
CID 174725062
[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid
CID 152633649
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide
CID 86047636
bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline
CID 155119360

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol (CID 141072177) is 2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol is CC(C)(O)C#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol?
The InChIKey is ZMPKNULPNFEOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO/c1-23(2,25)18-17-19-13-15-22(16-14-19)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,25H,1-2H3.
What are the key properties of 2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol?
2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol has a molecular weight of 327.43 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol is sourced from PubChem (CID 141072177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).