2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine

C9H13FN4 — CID 77053904

IUPAC2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine
SMILESCN(Cc1ccccc1F)C(N)=NN
InChIInChI=1S/C9H13FN4/c1-14(9(11)13-12)6-7-4-2-3-5-8(7)10/h2-5H,6,12H2,1H3,(H2,11,13)
InChIKeyQZIOILKXTJVUAY-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.45
Rot. Bonds2

About 2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine

2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine (PubChem CID 77053904) has the molecular formula C9H13FN4 and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine
PubChem CID77053904
Molecular FormulaC9H13FN4
Molecular Weight196.23 g/mol
Exact Mass196.11
IUPAC Name2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine
SMILESCN(Cc1ccccc1F)C(N)=NN
InChIInChI=1S/C9H13FN4/c1-14(9(11)13-12)6-7-4-2-3-5-8(7)10/h2-5H,6,12H2,1H3,(H2,11,13)
InChIKeyQZIOILKXTJVUAY-UHFFFAOYSA-N
XLogP0.45
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
3-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 60647903
N-[(2-fluorophenyl)methyl]-N-methylcarbamoyl chloride
CID 79886378
2-[(2-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76873732
N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 60628244
4-carbamothioyl-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 55729757
N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76925666
N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
CID 76925668
2-amino-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
CID 43649648
6-amino-N-[(2-fluorophenyl)methyl]-N-methylhexanamide
CID 43579165
N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide
CID 61412898
4-amino-N-[(2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 81070310

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine?
The IUPAC name of 2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine (CID 77053904) is 2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine?
The canonical SMILES for 2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine is CN(Cc1ccccc1F)C(N)=NN.
What is the InChIKey of 2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine?
The InChIKey is QZIOILKXTJVUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4/c1-14(9(11)13-12)6-7-4-2-3-5-8(7)10/h2-5H,6,12H2,1H3,(H2,11,13).
What are the key properties of 2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine?
2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine has a molecular weight of 196.23 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 77053904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).