[5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine

C17H26N4O — CID 82209707

IUPAC[5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine
SMILESCC(C)Cc1c(CN)nnn1CCCCOc1ccccc1
InChIInChI=1S/C17H26N4O/c1-14(2)12-17-16(13-18)19-20-21(17)10-6-7-11-22-15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13,18H2,1-2H3
InChIKeyCWBGTTYKEDBNAU-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.79
Rot. Bonds9

About [5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine

[5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine (PubChem CID 82209707) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is [5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine
PubChem CID82209707
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name[5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine
SMILESCC(C)Cc1c(CN)nnn1CCCCOc1ccccc1
InChIInChI=1S/C17H26N4O/c1-14(2)12-17-16(13-18)19-20-21(17)10-6-7-11-22-15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13,18H2,1-2H3
InChIKeyCWBGTTYKEDBNAU-UHFFFAOYSA-N
XLogP2.79
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.79
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

1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 94945284
[5-(3-phenoxypropyl)-1-phenyltriazol-4-yl]methanamine
CID 94939895
[1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 94945102
[5-ethyl-1-[3-(3-methylphenoxy)propyl]triazol-4-yl]methanamine
CID 82209561
[5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine
CID 82207066
[5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methanamine
CID 82211136
1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82209683
[5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine
CID 94945312
propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate
CID 94945266
[5-ethyl-1-(3-phenylpropyl)triazol-4-yl]methanamine
CID 82208944
2-[4-(aminomethyl)-5-(2-methylpropyl)triazol-1-yl]acetonitrile
CID 82206632
[5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine
CID 94944035

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine?
The IUPAC name of [5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine (CID 82209707) is [5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine is CC(C)Cc1c(CN)nnn1CCCCOc1ccccc1.
What is the InChIKey of [5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine?
The InChIKey is CWBGTTYKEDBNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-14(2)12-17-16(13-18)19-20-21(17)10-6-7-11-22-15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13,18H2,1-2H3.
What are the key properties of [5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine?
[5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine has a molecular weight of 302.42 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82209707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).