4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline

C16H17N5O2 — CID 23019981

IUPAC4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline
SMILESCOc1cc(-n2nnnc2Cc2ccccc2)c(OC)cc1N
InChIInChI=1S/C16H17N5O2/c1-22-14-10-13(15(23-2)9-12(14)17)21-16(18-19-20-21)8-11-6-4-3-5-7-11/h3-7,9-10H,8,17H2,1-2H3
InChIKeyPXPDDOVLMCYUFP-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.85
Rot. Bonds5

About 4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline

4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline (PubChem CID 23019981) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline.

Molecular Properties

Compound Name4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline
PubChem CID23019981
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline
SMILESCOc1cc(-n2nnnc2Cc2ccccc2)c(OC)cc1N
InChIInChI=1S/C16H17N5O2/c1-22-14-10-13(15(23-2)9-12(14)17)21-16(18-19-20-21)8-11-6-4-3-5-7-11/h3-7,9-10H,8,17H2,1-2H3
InChIKeyPXPDDOVLMCYUFP-UHFFFAOYSA-N
XLogP1.85
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline?
The IUPAC name of 4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline (CID 23019981) is 4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline.
What is the SMILES notation for 4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline?
The canonical SMILES for 4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline is COc1cc(-n2nnnc2Cc2ccccc2)c(OC)cc1N.
What is the InChIKey of 4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline?
The InChIKey is PXPDDOVLMCYUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-22-14-10-13(15(23-2)9-12(14)17)21-16(18-19-20-21)8-11-6-4-3-5-7-11/h3-7,9-10H,8,17H2,1-2H3.
What are the key properties of 4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline?
4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline has a molecular weight of 311.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyltetrazol-1-yl)-2,5-dimethoxyaniline is sourced from PubChem (CID 23019981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).