N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine

C17H22FNOS — CID 107695898

IUPACN-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1OCc1ccc(CC)s1
InChIInChI=1S/C17H22FNOS/c1-3-9-19-11-13-10-14(18)5-8-17(13)20-12-16-7-6-15(4-2)21-16/h5-8,10,19H,3-4,9,11-12H2,1-2H3
InChIKeyIRNKRBYRSQGHQG-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.53
Rot. Bonds8

About N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine

N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine (PubChem CID 107695898) has the molecular formula C17H22FNOS and a molecular weight of 307.43 g/mol. Its IUPAC name is N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
PubChem CID107695898
Molecular FormulaC17H22FNOS
Molecular Weight307.43 g/mol
Exact Mass307.14
IUPAC NameN-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1OCc1ccc(CC)s1
InChIInChI=1S/C17H22FNOS/c1-3-9-19-11-13-10-14(18)5-8-17(13)20-12-16-7-6-15(4-2)21-16/h5-8,10,19H,3-4,9,11-12H2,1-2H3
InChIKeyIRNKRBYRSQGHQG-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
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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Related Compounds

N-[[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
CID 107695794
N-[[5-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 107695868
N-[[5-fluoro-2-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107695941
N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695992
3-[[4-fluoro-2-(propylaminomethyl)phenoxy]methyl]phenol
CID 107695916
N-[[2-[(3-chlorophenyl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
CID 107695985
N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695788
N-[[3-[(5-ethylthiophen-2-yl)methoxy]-6-methyl-2-pyridinyl]methyl]propan-1-amine
CID 79157744
N-[[2-(2-ethylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314361
N-[[5-fluoro-2-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 107695953
N-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 107695779
N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 107695847

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine (CID 107695898) is N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1OCc1ccc(CC)s1.
What is the InChIKey of N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine?
The InChIKey is IRNKRBYRSQGHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNOS/c1-3-9-19-11-13-10-14(18)5-8-17(13)20-12-16-7-6-15(4-2)21-16/h5-8,10,19H,3-4,9,11-12H2,1-2H3.
What are the key properties of N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine?
N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine has a molecular weight of 307.43 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(5-ethylthiophen-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 107695898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).