3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide

C13H19BrFN3 — CID 54988566

IUPAC3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CC)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFN3/c1-3-18(7-9(2)13(16)17)8-10-4-5-11(15)6-12(10)14/h4-6,9H,3,7-8H2,1-2H3,(H3,16,17)
InChIKeyDVIFDTHISZODEZ-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.98
Rot. Bonds6

About 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide

3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide (PubChem CID 54988566) has the molecular formula C13H19BrFN3 and a molecular weight of 316.22 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide
PubChem CID54988566
Molecular FormulaC13H19BrFN3
Molecular Weight316.22 g/mol
Exact Mass315.07
IUPAC Name3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CC)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFN3/c1-3-18(7-9(2)13(16)17)8-10-4-5-11(15)6-12(10)14/h4-6,9H,3,7-8H2,1-2H3,(H3,16,17)
InChIKeyDVIFDTHISZODEZ-UHFFFAOYSA-N
XLogP2.98
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide (CID 54988566) is 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN(CC)Cc1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide?
The InChIKey is DVIFDTHISZODEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3/c1-3-18(7-9(2)13(16)17)8-10-4-5-11(15)6-12(10)14/h4-6,9H,3,7-8H2,1-2H3,(H3,16,17).
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide?
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide has a molecular weight of 316.22 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide is sourced from PubChem (CID 54988566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).