N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline

C24H24N4 — CID 44890597

IUPACN-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline
SMILESC=CC(C(Nc1ccc(C)cc1)c1ccc(C)cc1)n1nnc2ccccc21
InChIInChI=1S/C24H24N4/c1-4-22(28-23-8-6-5-7-21(23)26-27-28)24(19-13-9-17(2)10-14-19)25-20-15-11-18(3)12-16-20/h4-16,22,24-25H,1H2,2-3H3
InChIKeyVQAZVYCVVOLYNV-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.63
Rot. Bonds6

About N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline

N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline (PubChem CID 44890597) has the molecular formula C24H24N4 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline.

Molecular Properties

Compound NameN-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline
PubChem CID44890597
Molecular FormulaC24H24N4
Molecular Weight368.48 g/mol
Exact Mass368.20
IUPAC NameN-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline
SMILESC=CC(C(Nc1ccc(C)cc1)c1ccc(C)cc1)n1nnc2ccccc21
InChIInChI=1S/C24H24N4/c1-4-22(28-23-8-6-5-7-21(23)26-27-28)24(19-13-9-17(2)10-14-19)25-20-15-11-18(3)12-16-20/h4-16,22,24-25H,1H2,2-3H3
InChIKeyVQAZVYCVVOLYNV-UHFFFAOYSA-N
XLogP5.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[benzotriazol-1-yl-(4-nitrophenyl)methyl]-4-methylaniline
CID 3681820
4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol
CID 27191099
1-(benzotriazol-1-yl)prop-2-enyliminophosphanium
CID 173283715
1-[1-(4-chlorophenyl)prop-2-enyl]benzotriazole
CID 102308449
1-[ethoxy-(4-methylphenyl)methyl]benzotriazole
CID 3845399
2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol
CID 4680399
N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline
CID 3657048
2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone
CID 3425025
N-[1-(benzotriazol-1-yl)butyl]aniline
CID 14661999
1-(5-chloropent-1-en-3-yl)benzotriazole
CID 4556239
2-(benzotriazol-1-yl)-2-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)ethanol
CID 3561281
1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole
CID 102308451

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline?
The IUPAC name of N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline (CID 44890597) is N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline.
What is the SMILES notation for N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline?
The canonical SMILES for N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline is C=CC(C(Nc1ccc(C)cc1)c1ccc(C)cc1)n1nnc2ccccc21.
What is the InChIKey of N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline?
The InChIKey is VQAZVYCVVOLYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4/c1-4-22(28-23-8-6-5-7-21(23)26-27-28)24(19-13-9-17(2)10-14-19)25-20-15-11-18(3)12-16-20/h4-16,22,24-25H,1H2,2-3H3.
What are the key properties of N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline?
N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline has a molecular weight of 368.48 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline is sourced from PubChem (CID 44890597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).