3-bromo-4-(4-methylpentoxy)benzenecarboximidamide

C13H19BrN2O — CID 82799328

IUPAC3-bromo-4-(4-methylpentoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCC(C)C)c(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-9(2)4-3-7-17-12-6-5-10(13(15)16)8-11(12)14/h5-6,8-9H,3-4,7H2,1-2H3,(H3,15,16)
InChIKeyPIGOUXNRWWOLJZ-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.55
Rot. Bonds6

About 3-bromo-4-(4-methylpentoxy)benzenecarboximidamide

3-bromo-4-(4-methylpentoxy)benzenecarboximidamide (PubChem CID 82799328) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-bromo-4-(4-methylpentoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(4-methylpentoxy)benzenecarboximidamide
PubChem CID82799328
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-bromo-4-(4-methylpentoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCC(C)C)c(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-9(2)4-3-7-17-12-6-5-10(13(15)16)8-11(12)14/h5-6,8-9H,3-4,7H2,1-2H3,(H3,15,16)
InChIKeyPIGOUXNRWWOLJZ-UHFFFAOYSA-N
XLogP3.55
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 82798606
3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide
CID 149249864
3-chloro-4-(3-methylbutoxy)benzenecarboximidamide
CID 61388930
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide
CID 103177914
3-bromo-4-(3,3,3-trifluoropropoxy)benzenecarboximidamide
CID 82955098
2-(4-methylpentoxy)benzenecarboximidamide
CID 29002875
3-bromo-4-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
CID 82799228
3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284
2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide
CID 107536685
4-butoxy-3-methylbenzenecarboximidamide
CID 60929965
3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide
CID 82799225
2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine
CID 83162261

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methylpentoxy)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(4-methylpentoxy)benzenecarboximidamide (CID 82799328) is 3-bromo-4-(4-methylpentoxy)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(4-methylpentoxy)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(4-methylpentoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCC(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-4-(4-methylpentoxy)benzenecarboximidamide?
The InChIKey is PIGOUXNRWWOLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-9(2)4-3-7-17-12-6-5-10(13(15)16)8-11(12)14/h5-6,8-9H,3-4,7H2,1-2H3,(H3,15,16).
What are the key properties of 3-bromo-4-(4-methylpentoxy)benzenecarboximidamide?
3-bromo-4-(4-methylpentoxy)benzenecarboximidamide has a molecular weight of 299.21 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methylpentoxy)benzenecarboximidamide is sourced from PubChem (CID 82799328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).