2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide

C13H19BrFN3O — CID 107536427

IUPAC2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)C(C)COC)c(F)c1Br
InChIInChI=1S/C13H19BrFN3O/c1-4-18(8(2)7-19-3)10-6-5-9(13(16)17)11(14)12(10)15/h5-6,8H,4,7H2,1-3H3,(H3,16,17)
InChIKeyRYFFJWGRPMSMGZ-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.73
Rot. Bonds6

About 2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide

2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide (PubChem CID 107536427) has the molecular formula C13H19BrFN3O and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide
PubChem CID107536427
Molecular FormulaC13H19BrFN3O
Molecular Weight332.22 g/mol
Exact Mass331.07
IUPAC Name2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)C(C)COC)c(F)c1Br
InChIInChI=1S/C13H19BrFN3O/c1-4-18(8(2)7-19-3)10-6-5-9(13(16)17)11(14)12(10)15/h5-6,8H,4,7H2,1-3H3,(H3,16,17)
InChIKeyRYFFJWGRPMSMGZ-UHFFFAOYSA-N
XLogP2.73
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
CID 107536608
2-bromo-3-fluoro-4-(3-methoxypropoxy)benzenecarboximidamide
CID 107536748
2-bromo-4-[cyclopropyl(2-methylpropyl)amino]-3-fluorobenzenecarboximidamide
CID 107536413
2-bromo-3-fluoro-4-methoxybenzenecarboximidamide
CID 107536678
2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide
CID 107536685
2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 107536349
2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
CID 107536524
2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107536617
2-bromo-3-fluoro-4-methylsulfanylbenzenecarboximidamide
CID 107537083
4-[bis(cyclopropylmethyl)amino]-2-bromo-3-fluorobenzenecarboximidamide
CID 107536514
2-bromo-4-[ethyl(pyridin-2-ylmethyl)amino]-3-fluorobenzenecarboximidamide
CID 107536550
2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 107536523

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide?
The IUPAC name of 2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide (CID 107536427) is 2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CC)C(C)COC)c(F)c1Br.
What is the InChIKey of 2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide?
The InChIKey is RYFFJWGRPMSMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O/c1-4-18(8(2)7-19-3)10-6-5-9(13(16)17)11(14)12(10)15/h5-6,8H,4,7H2,1-3H3,(H3,16,17).
What are the key properties of 2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide?
2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide has a molecular weight of 332.22 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 107536427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).