1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine

C15H24FNO — CID 134389784

IUPAC1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine
SMILESCCC1=C(F)C(C)=CC(C)C(COCC(C)N)=C1
InChIInChI=1S/C15H24FNO/c1-5-13-7-14(9-18-8-12(4)17)10(2)6-11(3)15(13)16/h6-7,10,12H,5,8-9,17H2,1-4H3
InChIKeyFMHZDWQRJVMDOF-UHFFFAOYSA-N
MW253.36 g/mol
LogP3.51
Rot. Bonds5

About 1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine

1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine (PubChem CID 134389784) has the molecular formula C15H24FNO and a molecular weight of 253.36 g/mol. Its IUPAC name is 1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine.

Molecular Properties

Compound Name1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine
PubChem CID134389784
Molecular FormulaC15H24FNO
Molecular Weight253.36 g/mol
Exact Mass253.18
IUPAC Name1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine
SMILESCCC1=C(F)C(C)=CC(C)C(COCC(C)N)=C1
InChIInChI=1S/C15H24FNO/c1-5-13-7-14(9-18-8-12(4)17)10(2)6-11(3)15(13)16/h6-7,10,12H,5,8-9,17H2,1-4H3
InChIKeyFMHZDWQRJVMDOF-UHFFFAOYSA-N
XLogP3.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine?
The IUPAC name of 1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine (CID 134389784) is 1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine.
What is the SMILES notation for 1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine?
The canonical SMILES for 1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine is CCC1=C(F)C(C)=CC(C)C(COCC(C)N)=C1.
What is the InChIKey of 1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine?
The InChIKey is FMHZDWQRJVMDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO/c1-5-13-7-14(9-18-8-12(4)17)10(2)6-11(3)15(13)16/h6-7,10,12H,5,8-9,17H2,1-4H3.
What are the key properties of 1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine?
1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine has a molecular weight of 253.36 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-4-fluoro-5,7-dimethylcyclohepta-1,3,5-trien-1-yl)methoxy]propan-2-amine is sourced from PubChem (CID 134389784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).