1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine

C13H18FN3 — CID 111869556

IUPAC1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(F)c1)NCC1CC1
InChIInChI=1S/C13H18FN3/c1-15-13(16-8-10-5-6-10)17-9-11-3-2-4-12(14)7-11/h2-4,7,10H,5-6,8-9H2,1H3,(H2,15,16,17)
InChIKeyHNIIHEHIVVWAHC-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.90
Rot. Bonds4

About 1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine

1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111869556) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111869556
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(F)c1)NCC1CC1
InChIInChI=1S/C13H18FN3/c1-15-13(16-8-10-5-6-10)17-9-11-3-2-4-12(14)7-11/h2-4,7,10H,5-6,8-9H2,1H3,(H2,15,16,17)
InChIKeyHNIIHEHIVVWAHC-UHFFFAOYSA-N
XLogP1.90
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.90
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

1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875912
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111877926
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111877635
1-cyclopentyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 110992731
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244599
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111877365
1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine
CID 111869560
N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111876565
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine (CID 111869556) is 1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine is C/N=C(/NCc1cccc(F)c1)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is HNIIHEHIVVWAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c1-15-13(16-8-10-5-6-10)17-9-11-3-2-4-12(14)7-11/h2-4,7,10H,5-6,8-9H2,1H3,(H2,15,16,17).
What are the key properties of 1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 235.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111869556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).