2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine

C15H25N3O — CID 111095698

IUPAC2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCOc1ccc(C/N=C(\N)NCCC(C)C)cc1C
InChIInChI=1S/C15H25N3O/c1-11(2)7-8-17-15(16)18-10-13-5-6-14(19-4)12(3)9-13/h5-6,9,11H,7-8,10H2,1-4H3,(H3,16,17,18)
InChIKeyURFZBGAPLUFJBY-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.45
Rot. Bonds6

About 2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine

2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine (PubChem CID 111095698) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
PubChem CID111095698
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCOc1ccc(C/N=C(\N)NCCC(C)C)cc1C
InChIInChI=1S/C15H25N3O/c1-11(2)7-8-17-15(16)18-10-13-5-6-14(19-4)12(3)9-13/h5-6,9,11H,7-8,10H2,1-4H3,(H3,16,17,18)
InChIKeyURFZBGAPLUFJBY-UHFFFAOYSA-N
XLogP2.45
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111063803
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699
N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111094514
2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111038487
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111101114
1-(3-ethoxypropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095723
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine
CID 111805072
1-tert-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095711
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
CID 111067916

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine?
The IUPAC name of 2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine (CID 111095698) is 2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine is COc1ccc(C/N=C(\N)NCCC(C)C)cc1C.
What is the InChIKey of 2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine?
The InChIKey is URFZBGAPLUFJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-11(2)7-8-17-15(16)18-10-13-5-6-14(19-4)12(3)9-13/h5-6,9,11H,7-8,10H2,1-4H3,(H3,16,17,18).
What are the key properties of 2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine?
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine has a molecular weight of 263.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 111095698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).