5-bromo-2-(4-butylphenoxy)benzenecarboximidamide

C17H19BrN2O — CID 114893367

IUPAC5-bromo-2-(4-butylphenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1Oc1ccc(CCCC)cc1
InChIInChI=1S/C17H19BrN2O/c1-2-3-4-12-5-8-14(9-6-12)21-16-10-7-13(18)11-15(16)17(19)20/h5-11H,2-4H2,1H3,(H3,19,20)
InChIKeyDVIYVWOEHYYGSG-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.87
Rot. Bonds6

About 5-bromo-2-(4-butylphenoxy)benzenecarboximidamide

5-bromo-2-(4-butylphenoxy)benzenecarboximidamide (PubChem CID 114893367) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 5-bromo-2-(4-butylphenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-(4-butylphenoxy)benzenecarboximidamide
PubChem CID114893367
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name5-bromo-2-(4-butylphenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1Oc1ccc(CCCC)cc1
InChIInChI=1S/C17H19BrN2O/c1-2-3-4-12-5-8-14(9-6-12)21-16-10-7-13(18)11-15(16)17(19)20/h5-11H,2-4H2,1H3,(H3,19,20)
InChIKeyDVIYVWOEHYYGSG-UHFFFAOYSA-N
XLogP4.87
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.87
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

5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarboximidamide
CID 114893307
5-bromo-2-(4-ethoxyphenoxy)benzenecarboximidamide
CID 114893227
5-bromo-2-butoxybenzenecarboximidamide
CID 114893278
5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
CID 114892261
4-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarboximidamide
CID 114904864
5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzenecarboximidamide
CID 114893388
4-chloro-2-(4-propylphenoxy)benzenecarboximidamide
CID 63524864
5-bromo-2-(3-chlorophenoxy)benzenecarboximidamide
CID 114893186
5-bromo-2-(3-fluorophenoxy)benzenecarboximidamide
CID 114893189
5-bromo-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]benzenecarboximidamide
CID 103174838
5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
CID 114893294
5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide
CID 114892255

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-butylphenoxy)benzenecarboximidamide?
The IUPAC name of 5-bromo-2-(4-butylphenoxy)benzenecarboximidamide (CID 114893367) is 5-bromo-2-(4-butylphenoxy)benzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-(4-butylphenoxy)benzenecarboximidamide?
The canonical SMILES for 5-bromo-2-(4-butylphenoxy)benzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1Oc1ccc(CCCC)cc1.
What is the InChIKey of 5-bromo-2-(4-butylphenoxy)benzenecarboximidamide?
The InChIKey is DVIYVWOEHYYGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-2-3-4-12-5-8-14(9-6-12)21-16-10-7-13(18)11-15(16)17(19)20/h5-11H,2-4H2,1H3,(H3,19,20).
What are the key properties of 5-bromo-2-(4-butylphenoxy)benzenecarboximidamide?
5-bromo-2-(4-butylphenoxy)benzenecarboximidamide has a molecular weight of 347.26 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-butylphenoxy)benzenecarboximidamide is sourced from PubChem (CID 114893367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).