2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine

C15H25N3O — CID 111026821

IUPAC2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCc1ccc(OCCN/C(N)=N/CCC(C)C)cc1
InChIInChI=1S/C15H25N3O/c1-12(2)8-9-17-15(16)18-10-11-19-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H3,16,17,18)
InChIKeyNDRNFDUVQKGGFX-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.32
Rot. Bonds7

About 2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine

2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111026821) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111026821
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCc1ccc(OCCN/C(N)=N/CCC(C)C)cc1
InChIInChI=1S/C15H25N3O/c1-12(2)8-9-17-15(16)18-10-11-19-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H3,16,17,18)
InChIKeyNDRNFDUVQKGGFX-UHFFFAOYSA-N
XLogP2.32
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
CID 111814100
2-(3-ethoxypropyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026847
1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine
CID 111088299
1-[2-(4-methylphenoxy)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111026860
1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111088227
1-(2-phenoxyethyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111028419
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026835
1-(2-methoxyethyl)-2-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111465520
N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
CID 44531498
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111088338
1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111044421

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine (CID 111026821) is 2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine is Cc1ccc(OCCN/C(N)=N/CCC(C)C)cc1.
What is the InChIKey of 2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is NDRNFDUVQKGGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-12(2)8-9-17-15(16)18-10-11-19-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H3,16,17,18).
What are the key properties of 2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine?
2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 263.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111026821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).