4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline

C21H25N5 — CID 155545132

IUPAC4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline
SMILESNc1ccc(CN2CCC(n3cc(Cc4ccccc4)nn3)CC2)cc1
InChIInChI=1S/C21H25N5/c22-19-8-6-18(7-9-19)15-25-12-10-21(11-13-25)26-16-20(23-24-26)14-17-4-2-1-3-5-17/h1-9,16,21H,10-15,22H2
InChIKeyPXLJRBKDJVSTTQ-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.29
Rot. Bonds5

About 4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline

4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline (PubChem CID 155545132) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline
PubChem CID155545132
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline
SMILESNc1ccc(CN2CCC(n3cc(Cc4ccccc4)nn3)CC2)cc1
InChIInChI=1S/C21H25N5/c22-19-8-6-18(7-9-19)15-25-12-10-21(11-13-25)26-16-20(23-24-26)14-17-4-2-1-3-5-17/h1-9,16,21H,10-15,22H2
InChIKeyPXLJRBKDJVSTTQ-UHFFFAOYSA-N
XLogP3.29
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline?
The IUPAC name of 4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline (CID 155545132) is 4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline?
The canonical SMILES for 4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline is Nc1ccc(CN2CCC(n3cc(Cc4ccccc4)nn3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline?
The InChIKey is PXLJRBKDJVSTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c22-19-8-6-18(7-9-19)15-25-12-10-21(11-13-25)26-16-20(23-24-26)14-17-4-2-1-3-5-17/h1-9,16,21H,10-15,22H2.
What are the key properties of 4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline?
4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline has a molecular weight of 347.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline is sourced from PubChem (CID 155545132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).