N-(benzotriazol-1-ylmethyl)-4-ethoxyaniline

C15H16N4O — CID 678085

IUPACN-(benzotriazol-1-ylmethyl)-4-ethoxyaniline
SMILESCCOc1ccc(NCn2nnc3ccccc32)cc1
InChIInChI=1S/C15H16N4O/c1-2-20-13-9-7-12(8-10-13)16-11-19-15-6-4-3-5-14(15)17-18-19/h3-10,16H,2,11H2,1H3
InChIKeyVTDNNHPUCHPVGZ-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.90
Rot. Bonds5

About N-(benzotriazol-1-ylmethyl)-4-ethoxyaniline

N-(benzotriazol-1-ylmethyl)-4-ethoxyaniline (PubChem CID 678085) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-4-ethoxyaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-4-ethoxyaniline
PubChem CID678085
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC NameN-(benzotriazol-1-ylmethyl)-4-ethoxyaniline
SMILESCCOc1ccc(NCn2nnc3ccccc32)cc1
InChIInChI=1S/C15H16N4O/c1-2-20-13-9-7-12(8-10-13)16-11-19-15-6-4-3-5-14(15)17-18-19/h3-10,16H,2,11H2,1H3
InChIKeyVTDNNHPUCHPVGZ-UHFFFAOYSA-N
XLogP2.90
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-4-ethoxyaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-4-ethoxyaniline (CID 678085) is N-(benzotriazol-1-ylmethyl)-4-ethoxyaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-4-ethoxyaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-4-ethoxyaniline is CCOc1ccc(NCn2nnc3ccccc32)cc1.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-4-ethoxyaniline?
The InChIKey is VTDNNHPUCHPVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-2-20-13-9-7-12(8-10-13)16-11-19-15-6-4-3-5-14(15)17-18-19/h3-10,16H,2,11H2,1H3.
What are the key properties of N-(benzotriazol-1-ylmethyl)-4-ethoxyaniline?
N-(benzotriazol-1-ylmethyl)-4-ethoxyaniline has a molecular weight of 268.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-4-ethoxyaniline is sourced from PubChem (CID 678085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).