N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline

C16H16Cl2N4 — CID 5167852

IUPACN-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline
SMILESCCCC(Nc1cc(Cl)cc(Cl)c1)n1nnc2ccccc21
InChIInChI=1S/C16H16Cl2N4/c1-2-5-16(19-13-9-11(17)8-12(18)10-13)22-15-7-4-3-6-14(15)20-21-22/h3-4,6-10,16,19H,2,5H2,1H3
InChIKeyVICQFCQZTYSEIL-UHFFFAOYSA-N
MW335.24 g/mol
LogP5.15
Rot. Bonds5

About N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline

N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline (PubChem CID 5167852) has the molecular formula C16H16Cl2N4 and a molecular weight of 335.24 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline
PubChem CID5167852
Molecular FormulaC16H16Cl2N4
Molecular Weight335.24 g/mol
Exact Mass334.08
IUPAC NameN-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline
SMILESCCCC(Nc1cc(Cl)cc(Cl)c1)n1nnc2ccccc21
InChIInChI=1S/C16H16Cl2N4/c1-2-5-16(19-13-9-11(17)8-12(18)10-13)22-15-7-4-3-6-14(15)20-21-22/h3-4,6-10,16,19H,2,5H2,1H3
InChIKeyVICQFCQZTYSEIL-UHFFFAOYSA-N
XLogP5.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.24
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(benzotriazol-1-yl)butyl]aniline
CID 14661999
N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline
CID 5213451
N-[1,3-bis(benzotriazol-1-yl)butyl]-4-chloroaniline
CID 3657048
1-(1-chlorododecyl)benzotriazole
CID 4561404
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
3-(benzotriazol-1-yl)hexan-2-one
CID 154962693
2-(benzotriazol-1-yl)-N-tert-butylpentan-1-amine
CID 83044953
1-[1-(benzotriazol-1-yl)butyl]-1,2-diphenylhydrazine
CID 3480001
4-(benzotriazol-1-yl)-N-propylpentan-1-amine
CID 62448554
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-(benzotriazol-1-yl)-N,N'-bis(2-ethylhexyl)ethane-1,2-diamine
CID 22217665
4-[[(1S,2R)-1,2-bis(benzotriazol-1-yl)-2-(4-hydroxyanilino)ethyl]amino]phenol
CID 27191099

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline?
The IUPAC name of N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline (CID 5167852) is N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline?
The canonical SMILES for N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline is CCCC(Nc1cc(Cl)cc(Cl)c1)n1nnc2ccccc21.
What is the InChIKey of N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline?
The InChIKey is VICQFCQZTYSEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4/c1-2-5-16(19-13-9-11(17)8-12(18)10-13)22-15-7-4-3-6-14(15)20-21-22/h3-4,6-10,16,19H,2,5H2,1H3.
What are the key properties of N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline?
N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline has a molecular weight of 335.24 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-yl)butyl]-3,5-dichloroaniline is sourced from PubChem (CID 5167852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).