[5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine

C20H26N8 — CID 21254395

IUPAC[5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine
SMILESNCn1nnc2cc(CCCCCCc3ccc4c(c3)nnn4CN)ccc21
InChIInChI=1S/C20H26N8/c21-13-27-19-9-7-15(11-17(19)23-25-27)5-3-1-2-4-6-16-8-10-20-18(12-16)24-26-28(20)14-22/h7-12H,1-6,13-14,21-22H2
InChIKeyWEKUQEMINJRCEV-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.35
Rot. Bonds9

About [5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine

[5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine (PubChem CID 21254395) has the molecular formula C20H26N8 and a molecular weight of 378.48 g/mol. Its IUPAC name is [5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine.

Molecular Properties

Compound Name[5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine
PubChem CID21254395
Molecular FormulaC20H26N8
Molecular Weight378.48 g/mol
Exact Mass378.23
IUPAC Name[5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine
SMILESNCn1nnc2cc(CCCCCCc3ccc4c(c3)nnn4CN)ccc21
InChIInChI=1S/C20H26N8/c21-13-27-19-9-7-15(11-17(19)23-25-27)5-3-1-2-4-6-16-8-10-20-18(12-16)24-26-28(20)14-22/h7-12H,1-6,13-14,21-22H2
InChIKeyWEKUQEMINJRCEV-UHFFFAOYSA-N
XLogP2.35
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine?
The IUPAC name of [5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine (CID 21254395) is [5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine.
What is the SMILES notation for [5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine?
The canonical SMILES for [5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine is NCn1nnc2cc(CCCCCCc3ccc4c(c3)nnn4CN)ccc21.
What is the InChIKey of [5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine?
The InChIKey is WEKUQEMINJRCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8/c21-13-27-19-9-7-15(11-17(19)23-25-27)5-3-1-2-4-6-16-8-10-20-18(12-16)24-26-28(20)14-22/h7-12H,1-6,13-14,21-22H2.
What are the key properties of [5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine?
[5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine has a molecular weight of 378.48 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[1-(aminomethyl)benzotriazol-5-yl]hexyl]benzotriazol-1-yl]methanamine is sourced from PubChem (CID 21254395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).