4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline

C21H20N4 — CID 3714247

IUPAC4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline
SMILESCNc1ccc(C(Cc2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C21H20N4/c1-22-18-13-11-17(12-14-18)21(15-16-7-3-2-4-8-16)25-20-10-6-5-9-19(20)23-24-25/h2-14,21-22H,15H2,1H3
InChIKeyKVFAKQCTDXAJBE-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.31
Rot. Bonds5

About 4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline

4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline (PubChem CID 3714247) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline.

Molecular Properties

Compound Name4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline
PubChem CID3714247
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline
SMILESCNc1ccc(C(Cc2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C21H20N4/c1-22-18-13-11-17(12-14-18)21(15-16-7-3-2-4-8-16)25-20-10-6-5-9-19(20)23-24-25/h2-14,21-22H,15H2,1H3
InChIKeyKVFAKQCTDXAJBE-UHFFFAOYSA-N
XLogP4.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,2-diphenylethyl)benzotriazole
CID 3713183
1-(2-phenyl-1-pyridin-4-ylethyl)benzotriazole
CID 3540925
1-(1-diphenylphosphoryl-2-phenylethyl)benzotriazole
CID 3783348
[2-(benzotriazol-1-yl)-2-(4-fluorophenyl)ethyl]-trimethylsilane
CID 3827828
2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-N-methylpropan-1-amine
CID 22270396
4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol
CID 27191099
N-[1-(benzotriazol-1-yl)butyl]aniline
CID 14661999
1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
CID 3427901
N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline
CID 3657048
2-(6-methylbenzotriazol-1-yl)-2-phenylethanamine
CID 134208512
N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide
CID 3405892
2-(benzotriazol-1-yl)-N-tert-butylpentan-1-amine
CID 83044953

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline?
The IUPAC name of 4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline (CID 3714247) is 4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline.
What is the SMILES notation for 4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline?
The canonical SMILES for 4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline is CNc1ccc(C(Cc2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of 4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline?
The InChIKey is KVFAKQCTDXAJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c1-22-18-13-11-17(12-14-18)21(15-16-7-3-2-4-8-16)25-20-10-6-5-9-19(20)23-24-25/h2-14,21-22H,15H2,1H3.
What are the key properties of 4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline?
4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline has a molecular weight of 328.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzotriazol-1-yl)-2-phenylethyl]-N-methylaniline is sourced from PubChem (CID 3714247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).