2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine

C14H23N3O — CID 111005613

IUPAC2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCCOc1ccccc1)NCC(C)C
InChIInChI=1S/C14H23N3O/c1-12(2)11-17-14(15-3)16-9-10-18-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H2,15,16,17)
InChIKeyKLAUOBGUERHRJN-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.89
Rot. Bonds6

About 2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine

2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine (PubChem CID 111005613) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
PubChem CID111005613
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCCOc1ccccc1)NCC(C)C
InChIInChI=1S/C14H23N3O/c1-12(2)11-17-14(15-3)16-9-10-18-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H2,15,16,17)
InChIKeyKLAUOBGUERHRJN-UHFFFAOYSA-N
XLogP1.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.89
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-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 110978538
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179086
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179000
methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate
CID 111418383
2-methyl-1-(2-phenoxyethyl)-3-(1-phenylethyl)guanidine
CID 75532598
2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine
CID 110979141
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006584
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006459
N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111180092
2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 110979140
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
2-methyl-1-(2-phenoxyethyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine (CID 111005613) is 2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine is C/N=C(/NCCOc1ccccc1)NCC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine?
The InChIKey is KLAUOBGUERHRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-12(2)11-17-14(15-3)16-9-10-18-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine?
2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine has a molecular weight of 249.36 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111005613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).