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

C14H22FN3O — CID 111805056

IUPAC2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCOCc1cc(C/N=C(\N)NCC(C)C)ccc1F
InChIInChI=1S/C14H22FN3O/c1-10(2)7-17-14(16)18-8-11-4-5-13(15)12(6-11)9-19-3/h4-6,10H,7-9H2,1-3H3,(H3,16,17,18)
InChIKeyYTXDGBHZMCLTFF-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.03
Rot. Bonds6

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

2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111805056) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
PubChem CID111805056
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCOCc1cc(C/N=C(\N)NCC(C)C)ccc1F
InChIInChI=1S/C14H22FN3O/c1-10(2)7-17-14(16)18-8-11-4-5-13(15)12(6-11)9-19-3/h4-6,10H,7-9H2,1-3H3,(H3,16,17,18)
InChIKeyYTXDGBHZMCLTFF-UHFFFAOYSA-N
XLogP2.03
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.03
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-(3-methylbutyl)guanidine
CID 111805072
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111038501
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108944
1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805029
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111805064
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111804379
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805044
2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108952
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111095628
2-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111061293

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine (CID 111805056) is 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine is COCc1cc(C/N=C(\N)NCC(C)C)ccc1F.
What is the InChIKey of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is YTXDGBHZMCLTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-10(2)7-17-14(16)18-8-11-4-5-13(15)12(6-11)9-19-3/h4-6,10H,7-9H2,1-3H3,(H3,16,17,18).
What are the key properties of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine?
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 267.35 g/mol, XLogP of 2.03, 6 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-(2-methylpropyl)guanidine is sourced from PubChem (CID 111805056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).