N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline

C22H20ClN7 — CID 3657048

IUPACN-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline
SMILESCC(CC(Nc1ccc(Cl)cc1)n1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C22H20ClN7/c1-15(29-20-8-4-2-6-18(20)25-27-29)14-22(24-17-12-10-16(23)11-13-17)30-21-9-5-3-7-19(21)26-28-30/h2-13,15,22,24H,14H2,1H3
InChIKeyDWOZUVWXDDAROJ-UHFFFAOYSA-N
MW417.90 g/mol
LogP5.09
Rot. Bonds6

About N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline

N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline (PubChem CID 3657048) has the molecular formula C22H20ClN7 and a molecular weight of 417.90 g/mol. Its IUPAC name is N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline
PubChem CID3657048
Molecular FormulaC22H20ClN7
Molecular Weight417.90 g/mol
Exact Mass417.15
IUPAC NameN-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline
SMILESCC(CC(Nc1ccc(Cl)cc1)n1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C22H20ClN7/c1-15(29-20-8-4-2-6-18(20)25-27-29)14-22(24-17-12-10-16(23)11-13-17)30-21-9-5-3-7-19(21)26-28-30/h2-13,15,22,24H,14H2,1H3
InChIKeyDWOZUVWXDDAROJ-UHFFFAOYSA-N
XLogP5.09
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline 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

N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline
CID 5213451
N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline
CID 5167852
N-[1-(benzotriazol-1-yl)butyl]aniline
CID 14661999
4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol
CID 27191099
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
N-[2-(benzotriazol-1-yl)propyl]-2-methylpropan-1-amine
CID 62448568
1-[1-(4-chlorophenyl)prop-2-enyl]benzotriazole
CID 102308449
1-[1-(4-chlorophenyl)-2-phenylprop-2-enyl]benzotriazole
CID 3812930
2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-N-methylpropan-1-amine
CID 22270396
N-[2-(benzotriazol-1-yl)propyl]pentan-3-amine
CID 62561970
4-(benzotriazol-1-yl)-N-propylpentan-1-amine
CID 62448554

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline?
The IUPAC name of N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline (CID 3657048) is N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline.
What is the SMILES notation for N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline?
The canonical SMILES for N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline is CC(CC(Nc1ccc(Cl)cc1)n1nnc2ccccc21)n1nnc2ccccc21.
What is the InChIKey of N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline?
The InChIKey is DWOZUVWXDDAROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7/c1-15(29-20-8-4-2-6-18(20)25-27-29)14-22(24-17-12-10-16(23)11-13-17)30-21-9-5-3-7-19(21)26-28-30/h2-13,15,22,24H,14H2,1H3.
What are the key properties of N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline?
N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline has a molecular weight of 417.90 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline is sourced from PubChem (CID 3657048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).