[5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine

C17H26N4O — CID 82205870

IUPAC[5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine
SMILESCCCCCn1nnc(CN)c1COc1c(C)cccc1C
InChIInChI=1S/C17H26N4O/c1-4-5-6-10-21-16(15(11-18)19-20-21)12-22-17-13(2)8-7-9-14(17)3/h7-9H,4-6,10-12,18H2,1-3H3
InChIKeyDNPAVVJAEKLLQG-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.12
Rot. Bonds8

About [5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine

[5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine (PubChem CID 82205870) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is [5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine
PubChem CID82205870
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name[5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine
SMILESCCCCCn1nnc(CN)c1COc1c(C)cccc1C
InChIInChI=1S/C17H26N4O/c1-4-5-6-10-21-16(15(11-18)19-20-21)12-22-17-13(2)8-7-9-14(17)3/h7-9H,4-6,10-12,18H2,1-3H3
InChIKeyDNPAVVJAEKLLQG-UHFFFAOYSA-N
XLogP3.12
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine?
The IUPAC name of [5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine (CID 82205870) is [5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine.
What is the SMILES notation for [5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine?
The canonical SMILES for [5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine is CCCCCn1nnc(CN)c1COc1c(C)cccc1C.
What is the InChIKey of [5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine?
The InChIKey is DNPAVVJAEKLLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-4-5-6-10-21-16(15(11-18)19-20-21)12-22-17-13(2)8-7-9-14(17)3/h7-9H,4-6,10-12,18H2,1-3H3.
What are the key properties of [5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine?
[5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine has a molecular weight of 302.42 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine is sourced from PubChem (CID 82205870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).