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

C13H20FN3 — CID 111038501

IUPAC2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
SMILESCc1cc(C/N=C(\N)NCC(C)C)ccc1F
InChIInChI=1S/C13H20FN3/c1-9(2)7-16-13(15)17-8-11-4-5-12(14)10(3)6-11/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17)
InChIKeyNRDPXNAHQVZBCO-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.19
Rot. Bonds4

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

2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111038501) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
PubChem CID111038501
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
SMILESCc1cc(C/N=C(\N)NCC(C)C)ccc1F
InChIInChI=1S/C13H20FN3/c1-9(2)7-16-13(15)17-8-11-4-5-12(14)10(3)6-11/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17)
InChIKeyNRDPXNAHQVZBCO-UHFFFAOYSA-N
XLogP2.19
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111038487
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111805056
2-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111804379
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111038496
1-(2-methylpropyl)-2-[(4-propan-2-ylphenyl)methyl]guanidine
CID 62362032
2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111079935
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111095628
1-(2-methylpropyl)-2-(pyridin-4-ylmethyl)guanidine
CID 62362186
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111083134

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine (CID 111038501) is 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine is Cc1cc(C/N=C(\N)NCC(C)C)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is NRDPXNAHQVZBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-9(2)7-16-13(15)17-8-11-4-5-12(14)10(3)6-11/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17).
What are the key properties of 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine?
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 237.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 111038501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).