N-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine

C17H22FNOS — CID 80722380

IUPACN-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COCc2ccccc2F)c(C)s1
InChIInChI=1S/C17H22FNOS/c1-3-8-19-10-16-9-15(13(2)21-16)12-20-11-14-6-4-5-7-17(14)18/h4-7,9,19H,3,8,10-12H2,1-2H3
InChIKeyOSUJFLJVRHIPHG-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.41
Rot. Bonds8

About N-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine

N-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine (PubChem CID 80722380) has the molecular formula C17H22FNOS and a molecular weight of 307.43 g/mol. Its IUPAC name is N-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
PubChem CID80722380
Molecular FormulaC17H22FNOS
Molecular Weight307.43 g/mol
Exact Mass307.14
IUPAC NameN-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COCc2ccccc2F)c(C)s1
InChIInChI=1S/C17H22FNOS/c1-3-8-19-10-16-9-15(13(2)21-16)12-20-11-14-6-4-5-7-17(14)18/h4-7,9,19H,3,8,10-12H2,1-2H3
InChIKeyOSUJFLJVRHIPHG-UHFFFAOYSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
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-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine (CID 80722380) is N-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine is CCCNCc1cc(COCc2ccccc2F)c(C)s1.
What is the InChIKey of N-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The InChIKey is OSUJFLJVRHIPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNOS/c1-3-8-19-10-16-9-15(13(2)21-16)12-20-11-14-6-4-5-7-17(14)18/h4-7,9,19H,3,8,10-12H2,1-2H3.
What are the key properties of N-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
N-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine has a molecular weight of 307.43 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-fluorophenyl)methoxymethyl]-5-methylthiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80722380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).