2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine

C15H24FN3O — CID 111805072

IUPAC2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine
SMILESCOCc1cc(C/N=C(\N)NCCC(C)C)ccc1F
InChIInChI=1S/C15H24FN3O/c1-11(2)6-7-18-15(17)19-9-12-4-5-14(16)13(8-12)10-20-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H3,17,18,19)
InChIKeyUEEDSMYXECNTLW-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.42
Rot. Bonds7

About 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine

2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine (PubChem CID 111805072) has the molecular formula C15H24FN3O and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine
PubChem CID111805072
Molecular FormulaC15H24FN3O
Molecular Weight281.38 g/mol
Exact Mass281.19
IUPAC Name2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine
SMILESCOCc1cc(C/N=C(\N)NCCC(C)C)ccc1F
InChIInChI=1S/C15H24FN3O/c1-11(2)6-7-18-15(17)19-9-12-4-5-14(16)13(8-12)10-20-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H3,17,18,19)
InChIKeyUEEDSMYXECNTLW-UHFFFAOYSA-N
XLogP2.42
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.42
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-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111805056
2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111038487
1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805029
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805044
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108944
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111095698
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111805064
methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111063803
1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108952
1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111096635
N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111094514

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine?
The IUPAC name of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine (CID 111805072) is 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine is COCc1cc(C/N=C(\N)NCCC(C)C)ccc1F.
What is the InChIKey of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine?
The InChIKey is UEEDSMYXECNTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O/c1-11(2)6-7-18-15(17)19-9-12-4-5-14(16)13(8-12)10-20-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H3,17,18,19).
What are the key properties of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine?
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine has a molecular weight of 281.38 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 111805072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).