2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide

C18H30N2O — CID 63524867

IUPAC2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide
SMILES[H]/N=C(\N)C(CC)Oc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C18H30N2O/c1-7-15(16(19)20)21-14-10-8-13(9-11-14)18(5,6)12-17(2,3)4/h8-11,15H,7,12H2,1-6H3,(H3,19,20)
InChIKeyCYQXDKQISHLEKH-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.49
Rot. Bonds6

About 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide

2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide (PubChem CID 63524867) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide.

Molecular Properties

Compound Name2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide
PubChem CID63524867
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide
SMILES[H]/N=C(\N)C(CC)Oc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C18H30N2O/c1-7-15(16(19)20)21-14-10-8-13(9-11-14)18(5,6)12-17(2,3)4/h8-11,15H,7,12H2,1-6H3,(H3,19,20)
InChIKeyCYQXDKQISHLEKH-UHFFFAOYSA-N
XLogP4.49
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.49
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

(2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid
CID 139204486
2-(3-chloro-4-fluorophenoxy)butanimidamide
CID 63878136
3-[4-(2-methylbutan-2-yl)phenoxy]butanimidamide
CID 114997399
2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid
CID 141317147
1-(1,1,2,2-tetrafluoroethoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 15514819
2-[2-(hydroxymethyl)phenoxy]butanimidamide
CID 63653622
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319
[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
CID 27532172
ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium
CID 43842249
N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline
CID 70632889
ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 17065223
2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride
CID 174237647

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide?
The IUPAC name of 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide (CID 63524867) is 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide.
What is the SMILES notation for 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide?
The canonical SMILES for 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide is [H]/N=C(\N)C(CC)Oc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide?
The InChIKey is CYQXDKQISHLEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-7-15(16(19)20)21-14-10-8-13(9-11-14)18(5,6)12-17(2,3)4/h8-11,15H,7,12H2,1-6H3,(H3,19,20).
What are the key properties of 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide?
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide has a molecular weight of 290.45 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide is sourced from PubChem (CID 63524867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).