3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide

C13H19BrN2O3 — CID 103177914

IUPAC3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCOCCCOC)c(Br)c1
InChIInChI=1S/C13H19BrN2O3/c1-17-5-2-6-18-7-8-19-12-4-3-10(13(15)16)9-11(12)14/h3-4,9H,2,5-8H2,1H3,(H3,15,16)
InChIKeyYIAORBJDPKMMDK-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.17
Rot. Bonds9

About 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide

3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide (PubChem CID 103177914) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide
PubChem CID103177914
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCOCCCOC)c(Br)c1
InChIInChI=1S/C13H19BrN2O3/c1-17-5-2-6-18-7-8-19-12-4-3-10(13(15)16)9-11(12)14/h3-4,9H,2,5-8H2,1H3,(H3,15,16)
InChIKeyYIAORBJDPKMMDK-UHFFFAOYSA-N
XLogP2.17
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[3-(2-methoxyethoxy)propoxy]benzenecarboximidamide
CID 103402785
3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide
CID 149249864
3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 82798606
3-bromo-4-(4-methylpentoxy)benzenecarboximidamide
CID 82799328
4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 115468146
3-bromo-4-(3,3,3-trifluoropropoxy)benzenecarboximidamide
CID 82955098
3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177657
2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894
3-bromo-N'-hydroxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 82800243
2-bromo-3-fluoro-4-(3-methoxypropoxy)benzenecarboximidamide
CID 107536748
3,5-difluoro-4-[3-(2-methoxyethoxy)propoxy]benzenecarboximidamide
CID 103402805
4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide
CID 82799955

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide (CID 103177914) is 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCOCCCOC)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide?
The InChIKey is YIAORBJDPKMMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-17-5-2-6-18-7-8-19-12-4-3-10(13(15)16)9-11(12)14/h3-4,9H,2,5-8H2,1H3,(H3,15,16).
What are the key properties of 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide?
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide has a molecular weight of 331.21 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide is sourced from PubChem (CID 103177914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).