1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine

C9H13FN4O — CID 114841239

IUPAC1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine
SMILESC/N=C(\NN)Nc1ccc(F)c(OC)c1
InChIInChI=1S/C9H13FN4O/c1-12-9(14-11)13-6-3-4-7(10)8(5-6)15-2/h3-5H,11H2,1-2H3,(H2,12,13,14)
InChIKeyIZZAWOLQLKEDRW-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.70
Rot. Bonds2

About 1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine

1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine (PubChem CID 114841239) has the molecular formula C9H13FN4O and a molecular weight of 212.23 g/mol. Its IUPAC name is 1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine.

Molecular Properties

Compound Name1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine
PubChem CID114841239
Molecular FormulaC9H13FN4O
Molecular Weight212.23 g/mol
Exact Mass212.11
IUPAC Name1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine
SMILESC/N=C(\NN)Nc1ccc(F)c(OC)c1
InChIInChI=1S/C9H13FN4O/c1-12-9(14-11)13-6-3-4-7(10)8(5-6)15-2/h3-5H,11H2,1-2H3,(H2,12,13,14)
InChIKeyIZZAWOLQLKEDRW-UHFFFAOYSA-N
XLogP0.70
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.70
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-2-cyclohexyl-3-(4-fluoro-3-methoxyphenyl)guanidine
CID 114841236
1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine
CID 116511010
1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine
CID 116513185
1-amino-3-(3,5-dimethoxyphenyl)-2-methylguanidine
CID 116510653
2-amino-N-(4-fluoro-3-methoxyphenyl)-2-methylpropanamide
CID 114839711
ethyl N-(4-fluoro-3-methoxyphenyl)carbamate
CID 114840894
(3Z)-3-amino-N-(4-fluoro-3-methoxyphenyl)-3-hydroxyiminopropanamide
CID 114840498
3-amino-N-(4-fluoro-3-methoxyphenyl)-3-sulfanylidenepropanamide
CID 114839886
1-amino-3-(2-methoxyphenyl)-2-methylguanidine
CID 116510612
N'-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839038
1-(3,4-dimethoxyphenyl)-2-methylguanidine
CID 62381082
2,6-difluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,4-diamine
CID 114837137

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine?
The IUPAC name of 1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine (CID 114841239) is 1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine.
What is the SMILES notation for 1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine?
The canonical SMILES for 1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine is C/N=C(\NN)Nc1ccc(F)c(OC)c1.
What is the InChIKey of 1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine?
The InChIKey is IZZAWOLQLKEDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O/c1-12-9(14-11)13-6-3-4-7(10)8(5-6)15-2/h3-5H,11H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine?
1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine has a molecular weight of 212.23 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine is sourced from PubChem (CID 114841239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).