4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium

C17H28NO+ — CID 2300224

IUPAC4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium
SMILESC=CC[NH2+]CCCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C17H27NO/c1-5-10-18-11-6-7-12-19-16-8-9-17(14(2)3)15(4)13-16/h5,8-9,13-14,18H,1,6-7,10-12H2,2-4H3/p+1
InChIKeyMOPKWXQXGJVMLX-UHFFFAOYSA-O
MW262.42 g/mol
LogP3.03
Rot. Bonds9

About 4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium

4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium (PubChem CID 2300224) has the molecular formula C17H28NO+ and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium.

Molecular Properties

Compound Name4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium
PubChem CID2300224
Molecular FormulaC17H28NO+
Molecular Weight262.42 g/mol
Exact Mass262.22
IUPAC Name4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium
SMILESC=CC[NH2+]CCCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C17H27NO/c1-5-10-18-11-6-7-12-19-16-8-9-17(14(2)3)15(4)13-16/h5,8-9,13-14,18H,1,6-7,10-12H2,2-4H3/p+1
InChIKeyMOPKWXQXGJVMLX-UHFFFAOYSA-O
XLogP3.03
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium?
The IUPAC name of 4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium (CID 2300224) is 4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium.
What is the SMILES notation for 4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium?
The canonical SMILES for 4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium is C=CC[NH2+]CCCCOc1ccc(C(C)C)c(C)c1.
What is the InChIKey of 4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium?
The InChIKey is MOPKWXQXGJVMLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27NO/c1-5-10-18-11-6-7-12-19-16-8-9-17(14(2)3)15(4)13-16/h5,8-9,13-14,18H,1,6-7,10-12H2,2-4H3/p+1.
What are the key properties of 4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium?
4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium has a molecular weight of 262.42 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-propan-2-ylphenoxy)butyl-prop-2-enylazanium is sourced from PubChem (CID 2300224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).