2,3-bis(2H-benzotriazol-4-ylmethyl)aniline

C20H17N7 — CID 69241387

IUPAC2,3-bis(2H-benzotriazol-4-ylmethyl)aniline
SMILESNc1cccc(Cc2cccc3n[nH]nc23)c1Cc1cccc2n[nH]nc12
InChIInChI=1S/C20H17N7/c21-16-7-1-4-12(10-13-5-2-8-17-19(13)24-26-22-17)15(16)11-14-6-3-9-18-20(14)25-27-23-18/h1-9H,10-11,21H2,(H,22,24,26)(H,23,25,27)
InChIKeyXJWWQQMQTJRXNU-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.99
Rot. Bonds4

About 2,3-bis(2H-benzotriazol-4-ylmethyl)aniline

2,3-bis(2H-benzotriazol-4-ylmethyl)aniline (PubChem CID 69241387) has the molecular formula C20H17N7 and a molecular weight of 355.41 g/mol. Its IUPAC name is 2,3-bis(2H-benzotriazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name2,3-bis(2H-benzotriazol-4-ylmethyl)aniline
PubChem CID69241387
Molecular FormulaC20H17N7
Molecular Weight355.41 g/mol
Exact Mass355.15
IUPAC Name2,3-bis(2H-benzotriazol-4-ylmethyl)aniline
SMILESNc1cccc(Cc2cccc3n[nH]nc23)c1Cc1cccc2n[nH]nc12
InChIInChI=1S/C20H17N7/c21-16-7-1-4-12(10-13-5-2-8-17-19(13)24-26-22-17)15(16)11-14-6-3-9-18-20(14)25-27-23-18/h1-9H,10-11,21H2,(H,22,24,26)(H,23,25,27)
InChIKeyXJWWQQMQTJRXNU-UHFFFAOYSA-N
XLogP2.99
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2H-benzotriazol-4-ylmethyl)aniline?
The IUPAC name of 2,3-bis(2H-benzotriazol-4-ylmethyl)aniline (CID 69241387) is 2,3-bis(2H-benzotriazol-4-ylmethyl)aniline.
What is the SMILES notation for 2,3-bis(2H-benzotriazol-4-ylmethyl)aniline?
The canonical SMILES for 2,3-bis(2H-benzotriazol-4-ylmethyl)aniline is Nc1cccc(Cc2cccc3n[nH]nc23)c1Cc1cccc2n[nH]nc12.
What is the InChIKey of 2,3-bis(2H-benzotriazol-4-ylmethyl)aniline?
The InChIKey is XJWWQQMQTJRXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7/c21-16-7-1-4-12(10-13-5-2-8-17-19(13)24-26-22-17)15(16)11-14-6-3-9-18-20(14)25-27-23-18/h1-9H,10-11,21H2,(H,22,24,26)(H,23,25,27).
What are the key properties of 2,3-bis(2H-benzotriazol-4-ylmethyl)aniline?
2,3-bis(2H-benzotriazol-4-ylmethyl)aniline has a molecular weight of 355.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2H-benzotriazol-4-ylmethyl)aniline is sourced from PubChem (CID 69241387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).