2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide

C13H19BrN2O — CID 115402335

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide
SMILES[H]/N=C(\N)C(CC)Oc1ccc(Br)cc1C(C)C
InChIInChI=1S/C13H19BrN2O/c1-4-11(13(15)16)17-12-6-5-9(14)7-10(12)8(2)3/h5-8,11H,4H2,1-3H3,(H3,15,16)
InChIKeyRKSDEHJUQQUAHD-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.67
Rot. Bonds5

About 2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide

2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide (PubChem CID 115402335) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide
PubChem CID115402335
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide
SMILES[H]/N=C(\N)C(CC)Oc1ccc(Br)cc1C(C)C
InChIInChI=1S/C13H19BrN2O/c1-4-11(13(15)16)17-12-6-5-9(14)7-10(12)8(2)3/h5-8,11H,4H2,1-3H3,(H3,15,16)
InChIKeyRKSDEHJUQQUAHD-UHFFFAOYSA-N
XLogP3.67
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.67
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

2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide
CID 78937476
2-(5-bromo-2,3-difluorophenoxy)butanimidamide
CID 107099813
4-bromo-2-propan-2-yl-1-propan-2-yloxybenzene
CID 22039362
4-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridine-2-carboximidamide
CID 115402332
ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897
3-(4-bromo-2-propan-2-ylphenoxy)pyridine-2-carboximidamide
CID 115402309
1-(4-bromo-2-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-2-amine
CID 115401622
3-(4-bromo-2-propan-2-ylphenoxy)propanamide
CID 115401946
2-(3-chloro-4-fluorophenoxy)butanimidamide
CID 63878136
ethyl 2-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83040549
2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide
CID 114769377
(4-bromo-2-propan-2-ylphenoxy)boronic acid
CID 172686139

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide (CID 115402335) is 2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide is [H]/N=C(\N)C(CC)Oc1ccc(Br)cc1C(C)C.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide?
The InChIKey is RKSDEHJUQQUAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-4-11(13(15)16)17-12-6-5-9(14)7-10(12)8(2)3/h5-8,11H,4H2,1-3H3,(H3,15,16).
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide?
2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide has a molecular weight of 299.21 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide is sourced from PubChem (CID 115402335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).