2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine

C12H20N4O — CID 95452675

IUPAC2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine
SMILESCc1cc(C)c(OCCNN=C(N)N)cc1C
InChIInChI=1S/C12H20N4O/c1-8-6-10(3)11(7-9(8)2)17-5-4-15-16-12(13)14/h6-7,15H,4-5H2,1-3H3,(H4,13,14,16)
InChIKeyOFLHOYCJFZIVNB-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.77
Rot. Bonds5

About 2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine

2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine (PubChem CID 95452675) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine.

Molecular Properties

Compound Name2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine
PubChem CID95452675
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine
SMILESCc1cc(C)c(OCCNN=C(N)N)cc1C
InChIInChI=1S/C12H20N4O/c1-8-6-10(3)11(7-9(8)2)17-5-4-15-16-12(13)14/h6-7,15H,4-5H2,1-3H3,(H4,13,14,16)
InChIKeyOFLHOYCJFZIVNB-UHFFFAOYSA-N
XLogP0.77
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chloro-2-methylphenoxy)ethylamino]guanidine
CID 95455698
3-(2,4,5-trimethylphenoxy)propanethioamide
CID 82154229
methyl N-[2-(2,4,5-trimethylphenoxy)ethyl]carbamate
CID 113101254
2-[2-(2,3-dichlorophenoxy)ethylamino]guanidine
CID 95469367
N-[2-(2,4,5-trimethylphenoxy)ethyl]cyclopropanamine
CID 45097626
2-[2-(4-bromophenoxy)ethylamino]guanidine
CID 95475441
1-[2-(dimethylamino)ethyl]-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974406
1-(3-bromopropoxy)-2,4,5-trimethylbenzene
CID 82089154
2,6-dimethoxy-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzamide
CID 113101223
1-(4-methylphenyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974475
2-phenoxy-N-[2-(2,4,5-trimethylphenoxy)ethyl]acetamide
CID 113101233
2-[3-(2,5-dimethylphenoxy)propyl]guanidine
CID 95444582

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine?
The IUPAC name of 2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine (CID 95452675) is 2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine.
What is the SMILES notation for 2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine?
The canonical SMILES for 2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine is Cc1cc(C)c(OCCNN=C(N)N)cc1C.
What is the InChIKey of 2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine?
The InChIKey is OFLHOYCJFZIVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-8-6-10(3)11(7-9(8)2)17-5-4-15-16-12(13)14/h6-7,15H,4-5H2,1-3H3,(H4,13,14,16).
What are the key properties of 2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine?
2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine has a molecular weight of 236.32 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine is sourced from PubChem (CID 95452675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).