N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine

C24H30FNOS — CID 70009621

IUPACN-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine
SMILESCCCCCN(C)CCCCOc1ccc2c(-c3ccc(F)cc3)csc2c1
InChIInChI=1S/C24H30FNOS/c1-3-4-5-14-26(2)15-6-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h8-13,17-18H,3-7,14-16H2,1-2H3
InChIKeySIWMLTGTEXRPSC-UHFFFAOYSA-N
MW399.58 g/mol
LogP6.99
Rot. Bonds11

About N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine

N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine (PubChem CID 70009621) has the molecular formula C24H30FNOS and a molecular weight of 399.58 g/mol. Its IUPAC name is N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine
PubChem CID70009621
Molecular FormulaC24H30FNOS
Molecular Weight399.58 g/mol
Exact Mass399.20
IUPAC NameN-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine
SMILESCCCCCN(C)CCCCOc1ccc2c(-c3ccc(F)cc3)csc2c1
InChIInChI=1S/C24H30FNOS/c1-3-4-5-14-26(2)15-6-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h8-13,17-18H,3-7,14-16H2,1-2H3
InChIKeySIWMLTGTEXRPSC-UHFFFAOYSA-N
XLogP6.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine?
The IUPAC name of N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine (CID 70009621) is N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine.
What is the SMILES notation for N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine?
The canonical SMILES for N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine is CCCCCN(C)CCCCOc1ccc2c(-c3ccc(F)cc3)csc2c1.
What is the InChIKey of N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine?
The InChIKey is SIWMLTGTEXRPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNOS/c1-3-4-5-14-26(2)15-6-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h8-13,17-18H,3-7,14-16H2,1-2H3.
What are the key properties of N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine?
N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine has a molecular weight of 399.58 g/mol, XLogP of 6.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-fluorophenyl)-1-benzothiophen-6-yl]oxy]butyl]-N-methylpentan-1-amine is sourced from PubChem (CID 70009621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).