3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide

C12H18FN3 — CID 114346088

IUPAC3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(C)Cc1ccc(F)cc1C
InChIInChI=1S/C12H18FN3/c1-9-7-11(13)4-3-10(9)8-16(2)6-5-12(14)15/h3-4,7H,5-6,8H2,1-2H3,(H3,14,15)
InChIKeyMYSJFEJCRQUDGI-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.89
Rot. Bonds5

About 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide

3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide (PubChem CID 114346088) has the molecular formula C12H18FN3 and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide
PubChem CID114346088
Molecular FormulaC12H18FN3
Molecular Weight223.30 g/mol
Exact Mass223.15
IUPAC Name3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(C)Cc1ccc(F)cc1C
InChIInChI=1S/C12H18FN3/c1-9-7-11(13)4-3-10(9)8-16(2)6-5-12(14)15/h3-4,7H,5-6,8H2,1-2H3,(H3,14,15)
InChIKeyMYSJFEJCRQUDGI-UHFFFAOYSA-N
XLogP1.89
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 65063168
4-[(4-fluoro-2-methylphenyl)methyl-methylamino]butanoic acid
CID 65067973
4-[(4-fluorophenyl)methyl-methylamino]butanimidamide
CID 61413635
3-[(2,3-difluorophenyl)methyl-methylamino]propanimidamide
CID 43658900
2-[(4-fluoro-2-methylphenyl)methyl-methylamino]acetic acid
CID 65056319
3-[(2,5-dichlorophenyl)methyl-methylamino]propanimidamide
CID 65317630
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide
CID 54992940
2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
CID 81056626
3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide
CID 107329497
4-[[3-hydroxypropyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114230260
5-fluoro-2-[[methyl(2-phenylethyl)amino]methyl]benzenecarboximidamide
CID 65488750
3-[methyl(thiophen-3-ylmethyl)amino]propanimidamide
CID 43528289

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide (CID 114346088) is 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide is [H]/N=C(\N)CCN(C)Cc1ccc(F)cc1C.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide?
The InChIKey is MYSJFEJCRQUDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3/c1-9-7-11(13)4-3-10(9)8-16(2)6-5-12(14)15/h3-4,7H,5-6,8H2,1-2H3,(H3,14,15).
What are the key properties of 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide?
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide has a molecular weight of 223.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide is sourced from PubChem (CID 114346088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).