1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine

C12H18F2N4O — CID 103587969

IUPAC1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)/N=C(\NN)Nc1cc(F)c(C)cc1F
InChIInChI=1S/C12H18F2N4O/c1-7-4-10(14)11(5-9(7)13)17-12(18-15)16-8(2)6-19-3/h4-5,8H,6,15H2,1-3H3,(H2,16,17,18)
InChIKeySWEKQHNCTQWWOQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.54
Rot. Bonds4

About 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine

1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine (PubChem CID 103587969) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine
PubChem CID103587969
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)/N=C(\NN)Nc1cc(F)c(C)cc1F
InChIInChI=1S/C12H18F2N4O/c1-7-4-10(14)11(5-9(7)13)17-12(18-15)16-8(2)6-19-3/h4-5,8H,6,15H2,1-3H3,(H2,16,17,18)
InChIKeySWEKQHNCTQWWOQ-UHFFFAOYSA-N
XLogP1.54
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.54
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine (CID 103587969) is 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine is COCC(C)/N=C(\NN)Nc1cc(F)c(C)cc1F.
What is the InChIKey of 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine?
The InChIKey is SWEKQHNCTQWWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O/c1-7-4-10(14)11(5-9(7)13)17-12(18-15)16-8(2)6-19-3/h4-5,8H,6,15H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine?
1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine has a molecular weight of 272.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,5-difluoro-4-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 103587969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).