N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine

C15H21F2NO — CID 79891870

IUPACN-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)=CCOc1c(F)cc(CNC(C)C)cc1F
InChIInChI=1S/C15H21F2NO/c1-10(2)5-6-19-15-13(16)7-12(8-14(15)17)9-18-11(3)4/h5,7-8,11,18H,6,9H2,1-4H3
InChIKeyMVQUZEISWTUSNG-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.81
Rot. Bonds6

About N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine

N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine (PubChem CID 79891870) has the molecular formula C15H21F2NO and a molecular weight of 269.33 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine
PubChem CID79891870
Molecular FormulaC15H21F2NO
Molecular Weight269.33 g/mol
Exact Mass269.16
IUPAC NameN-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)=CCOc1c(F)cc(CNC(C)C)cc1F
InChIInChI=1S/C15H21F2NO/c1-10(2)5-6-19-15-13(16)7-12(8-14(15)17)9-18-11(3)4/h5,7-8,11,18H,6,9H2,1-4H3
InChIKeyMVQUZEISWTUSNG-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine (CID 79891870) is N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine is CC(C)=CCOc1c(F)cc(CNC(C)C)cc1F.
What is the InChIKey of N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine?
The InChIKey is MVQUZEISWTUSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO/c1-10(2)5-6-19-15-13(16)7-12(8-14(15)17)9-18-11(3)4/h5,7-8,11,18H,6,9H2,1-4H3.
What are the key properties of N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine?
N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine has a molecular weight of 269.33 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 79891870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).