1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine

C10H15FN4O — CID 116511010

IUPAC1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine
SMILESCCOc1ccc(N/C(=N/C)NN)cc1F
InChIInChI=1S/C10H15FN4O/c1-3-16-9-5-4-7(6-8(9)11)14-10(13-2)15-12/h4-6H,3,12H2,1-2H3,(H2,13,14,15)
InChIKeyGGSUBQUBRONUDA-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.09
Rot. Bonds3

About 1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine

1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine (PubChem CID 116511010) has the molecular formula C10H15FN4O and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine.

Molecular Properties

Compound Name1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine
PubChem CID116511010
Molecular FormulaC10H15FN4O
Molecular Weight226.25 g/mol
Exact Mass226.12
IUPAC Name1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine
SMILESCCOc1ccc(N/C(=N/C)NN)cc1F
InChIInChI=1S/C10H15FN4O/c1-3-16-9-5-4-7(6-8(9)11)14-10(13-2)15-12/h4-6H,3,12H2,1-2H3,(H2,13,14,15)
InChIKeyGGSUBQUBRONUDA-UHFFFAOYSA-N
XLogP1.09
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine
CID 114841239
1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine
CID 113399815
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
3-amino-N-(4-ethoxy-3-fluorophenyl)propanamide
CID 96672740
1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine
CID 116513185
1-amino-3-(3,4-diethoxyphenyl)-2-propylguanidine
CID 116512039
4-ethoxy-3-fluoro-N-methylaniline
CID 68516738
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
(2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide
CID 113264021
N-(4-ethoxy-3-fluorophenyl)-2-(2-fluorophenoxy)acetamide
CID 110777396
N-(4-ethoxy-3-fluorophenyl)-3,3-dimethylbutanamide
CID 110777393

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine?
The IUPAC name of 1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine (CID 116511010) is 1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine.
What is the SMILES notation for 1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine?
The canonical SMILES for 1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine is CCOc1ccc(N/C(=N/C)NN)cc1F.
What is the InChIKey of 1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine?
The InChIKey is GGSUBQUBRONUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN4O/c1-3-16-9-5-4-7(6-8(9)11)14-10(13-2)15-12/h4-6H,3,12H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine?
1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine has a molecular weight of 226.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine is sourced from PubChem (CID 116511010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).