1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine

C11H16ClFN4O — CID 116511070

IUPAC1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\Cc1ccc(F)c(Cl)c1)NN
InChIInChI=1S/C11H16ClFN4O/c1-18-5-4-15-11(17-14)16-7-8-2-3-10(13)9(12)6-8/h2-3,6H,4-5,7,14H2,1H3,(H2,15,16,17)
InChIKeyNFTQUAQSJDSDHU-UHFFFAOYSA-N
MW274.73 g/mol
LogP1.03
Rot. Bonds5

About 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine

1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine (PubChem CID 116511070) has the molecular formula C11H16ClFN4O and a molecular weight of 274.73 g/mol. Its IUPAC name is 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
PubChem CID116511070
Molecular FormulaC11H16ClFN4O
Molecular Weight274.73 g/mol
Exact Mass274.10
IUPAC Name1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\Cc1ccc(F)c(Cl)c1)NN
InChIInChI=1S/C11H16ClFN4O/c1-18-5-4-15-11(17-14)16-7-8-2-3-10(13)9(12)6-8/h2-3,6H,4-5,7,14H2,1H3,(H2,15,16,17)
InChIKeyNFTQUAQSJDSDHU-UHFFFAOYSA-N
XLogP1.03
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 116511044
1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 116511059
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896004
1-amino-2-benzyl-3-(2-methoxyethyl)guanidine
CID 116511560
1-amino-3-(2-methoxyethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 116511985
1-amino-3-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 104885178
1-amino-3-(2-methoxyethyl)-2-[(5-methylfuran-2-yl)methyl]guanidine
CID 116511034
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxypropyl)guanidine
CID 116511203
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 116511827
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111045687
2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111045712

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine?
The IUPAC name of 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine (CID 116511070) is 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine is COCCN/C(=N\Cc1ccc(F)c(Cl)c1)NN.
What is the InChIKey of 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine?
The InChIKey is NFTQUAQSJDSDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN4O/c1-18-5-4-15-11(17-14)16-7-8-2-3-10(13)9(12)6-8/h2-3,6H,4-5,7,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine?
1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine has a molecular weight of 274.73 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine is sourced from PubChem (CID 116511070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).