N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline

C17H19N5O2 — CID 4667559

IUPACN-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline
SMILESCCCCN(Cn1nnc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O2/c1-2-3-11-20(14-7-6-8-15(12-14)22(23)24)13-21-17-10-5-4-9-16(17)18-19-21/h4-10,12H,2-3,11,13H2,1H3
InChIKeyNBJVMRXYTKXOLG-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.60
Rot. Bonds7

About N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline

N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline (PubChem CID 4667559) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline
PubChem CID4667559
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC NameN-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline
SMILESCCCCN(Cn1nnc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O2/c1-2-3-11-20(14-7-6-8-15(12-14)22(23)24)13-21-17-10-5-4-9-16(17)18-19-21/h4-10,12H,2-3,11,13H2,1H3
InChIKeyNBJVMRXYTKXOLG-UHFFFAOYSA-N
XLogP3.60
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline (CID 4667559) is N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline is CCCCN(Cn1nnc2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline?
The InChIKey is NBJVMRXYTKXOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-2-3-11-20(14-7-6-8-15(12-14)22(23)24)13-21-17-10-5-4-9-16(17)18-19-21/h4-10,12H,2-3,11,13H2,1H3.
What are the key properties of N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline?
N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline has a molecular weight of 325.37 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline is sourced from PubChem (CID 4667559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).