[3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine

C14H20N4O — CID 82209838

IUPAC[3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine
SMILESCc1ccccc1OCCCCn1nncc1CN
InChIInChI=1S/C14H20N4O/c1-12-6-2-3-7-14(12)19-9-5-4-8-18-13(10-15)11-16-17-18/h2-3,6-7,11H,4-5,8-10,15H2,1H3
InChIKeyWDNAQVFPDYKHEJ-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.90
Rot. Bonds7

About [3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine

[3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine (PubChem CID 82209838) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is [3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine
PubChem CID82209838
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name[3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine
SMILESCc1ccccc1OCCCCn1nncc1CN
InChIInChI=1S/C14H20N4O/c1-12-6-2-3-7-14(12)19-9-5-4-8-18-13(10-15)11-16-17-18/h2-3,6-7,11H,4-5,8-10,15H2,1H3
InChIKeyWDNAQVFPDYKHEJ-UHFFFAOYSA-N
XLogP1.90
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.90
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

2-[4-(2-methylphenoxy)butoxy]ethanamine
CID 82352615
1-[3-(2-methylphenoxy)propyl]benzotriazole
CID 3161273
4-[6-(2-methylphenoxy)hexyl]morpholine
CID 5114307
[3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine
CID 82209256
ethane;1-methyl-2-pentoxybenzene
CID 143283195
1-methyl-2-pentadecoxybenzene
CID 154641785
4-(2-methylphenoxy)butane-1-thiol
CID 2063623
3-[3-(2-methylphenoxy)propoxy]propan-1-amine
CID 82353342
5-cyclobutyl-1-[4-(2-methylphenoxy)butyl]triazole-4-carbaldehyde
CID 94945333
11-(2-methylphenoxy)undecan-1-ol
CID 123672662
7-(2-methylphenoxy)heptanoic acid
CID 92930643
2,2-diethyl-6-(2-methylphenoxy)hexan-1-amine
CID 82138560

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine?
The IUPAC name of [3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine (CID 82209838) is [3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine.
What is the SMILES notation for [3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine?
The canonical SMILES for [3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine is Cc1ccccc1OCCCCn1nncc1CN.
What is the InChIKey of [3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine?
The InChIKey is WDNAQVFPDYKHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-12-6-2-3-7-14(12)19-9-5-4-8-18-13(10-15)11-16-17-18/h2-3,6-7,11H,4-5,8-10,15H2,1H3.
What are the key properties of [3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine?
[3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine has a molecular weight of 260.34 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methylphenoxy)butyl]triazol-4-yl]methanamine is sourced from PubChem (CID 82209838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).