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

C18H28N4O — CID 94944132

IUPAC[5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine
SMILESCCCCCCn1nnc(CN)c1COc1cc(C)ccc1C
InChIInChI=1S/C18H28N4O/c1-4-5-6-7-10-22-17(16(12-19)20-21-22)13-23-18-11-14(2)8-9-15(18)3/h8-9,11H,4-7,10,12-13,19H2,1-3H3
InChIKeyZTFNAEODQHUQPN-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.51
Rot. Bonds9

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

[5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine (PubChem CID 94944132) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is [5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine
PubChem CID94944132
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name[5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine
SMILESCCCCCCn1nnc(CN)c1COc1cc(C)ccc1C
InChIInChI=1S/C18H28N4O/c1-4-5-6-7-10-22-17(16(12-19)20-21-22)13-23-18-11-14(2)8-9-15(18)3/h8-9,11H,4-7,10,12-13,19H2,1-3H3
InChIKeyZTFNAEODQHUQPN-UHFFFAOYSA-N
XLogP3.51
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.51
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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Related Compounds

5-[(2,5-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205779
[5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine
CID 82205870
[5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine
CID 94944035
[5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazol-4-yl]methanol
CID 82207380
[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82206097
5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile
CID 82207381
[5-[(2,5-dimethylphenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol
CID 82204642
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
[5-ethyl-1-[3-(3-methylphenoxy)propyl]triazol-4-yl]methanamine
CID 82209561
[5-[(4-methoxyphenyl)methyl]-1-pentyltriazol-4-yl]methanamine
CID 82205856
1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile
CID 82206562

Frequently Asked Questions

What is the IUPAC name of [5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine?
The IUPAC name of [5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine (CID 94944132) is [5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine.
What is the SMILES notation for [5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine?
The canonical SMILES for [5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine is CCCCCCn1nnc(CN)c1COc1cc(C)ccc1C.
What is the InChIKey of [5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine?
The InChIKey is ZTFNAEODQHUQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-4-5-6-7-10-22-17(16(12-19)20-21-22)13-23-18-11-14(2)8-9-15(18)3/h8-9,11H,4-7,10,12-13,19H2,1-3H3.
What are the key properties of [5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine?
[5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine has a molecular weight of 316.45 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine is sourced from PubChem (CID 94944132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).