1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine

C18H22FNO — CID 70268686

IUPAC1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine
SMILESCCC(C)OC(N)(Cc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H22FNO/c1-3-14(2)21-18(20,16-7-5-4-6-8-16)13-15-9-11-17(19)12-10-15/h4-12,14H,3,13,20H2,1-2H3
InChIKeyKQTSFUIBJLWQID-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.99
Rot. Bonds6

About 1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine

1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine (PubChem CID 70268686) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine.

Molecular Properties

Compound Name1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine
PubChem CID70268686
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine
SMILESCCC(C)OC(N)(Cc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H22FNO/c1-3-14(2)21-18(20,16-7-5-4-6-8-16)13-15-9-11-17(19)12-10-15/h4-12,14H,3,13,20H2,1-2H3
InChIKeyKQTSFUIBJLWQID-UHFFFAOYSA-N
XLogP3.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine?
The IUPAC name of 1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine (CID 70268686) is 1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine.
What is the SMILES notation for 1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine?
The canonical SMILES for 1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine is CCC(C)OC(N)(Cc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine?
The InChIKey is KQTSFUIBJLWQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-3-14(2)21-18(20,16-7-5-4-6-8-16)13-15-9-11-17(19)12-10-15/h4-12,14H,3,13,20H2,1-2H3.
What are the key properties of 1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine?
1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine has a molecular weight of 287.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine is sourced from PubChem (CID 70268686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).