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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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).