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

C12H17BrFN3 — CID 54992940

IUPAC3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFN3/c1-2-17(6-5-12(15)16)8-9-3-4-10(14)7-11(9)13/h3-4,7H,2,5-6,8H2,1H3,(H3,15,16)
InChIKeyPNRCHBRKQQHTQG-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.74
Rot. Bonds6

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

3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide (PubChem CID 54992940) has the molecular formula C12H17BrFN3 and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide
PubChem CID54992940
Molecular FormulaC12H17BrFN3
Molecular Weight302.19 g/mol
Exact Mass301.06
IUPAC Name3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFN3/c1-2-17(6-5-12(15)16)8-9-3-4-10(14)7-11(9)13/h3-4,7H,2,5-6,8H2,1H3,(H3,15,16)
InChIKeyPNRCHBRKQQHTQG-UHFFFAOYSA-N
XLogP2.74
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.74
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-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide
CID 54988566
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide
CID 114346088
3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide
CID 54993080
2-[(2-bromo-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425936
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 55122575
3-(diethylamino)propanimidamide;dihydrochloride
CID 42614718
3-(diethylamino)propanimidamide;hydrochloride
CID 82021474
2-[(2-bromo-4-fluorophenyl)methyl-butylamino]ethanol
CID 60967044
3-[[(2-bromo-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62967389
3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide
CID 114849629
N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646762
N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991581

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide (CID 54992940) is 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide is [H]/N=C(\N)CCN(CC)Cc1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide?
The InChIKey is PNRCHBRKQQHTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3/c1-2-17(6-5-12(15)16)8-9-3-4-10(14)7-11(9)13/h3-4,7H,2,5-6,8H2,1H3,(H3,15,16).
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide?
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide has a molecular weight of 302.19 g/mol, XLogP of 2.74, 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]propanimidamide is sourced from PubChem (CID 54992940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).