N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine

C17H22FNOS — CID 79971418

IUPACN-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(F)c1)c1sccc1CC
InChIInChI=1S/C17H22FNOS/c1-4-9-19-16(17-12(5-2)8-10-21-17)13-6-7-15(20-3)14(18)11-13/h6-8,10-11,16,19H,4-5,9H2,1-3H3
InChIKeyDBVJOYHDSAAZAS-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.55
Rot. Bonds7

About N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine

N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine (PubChem CID 79971418) has the molecular formula C17H22FNOS and a molecular weight of 307.43 g/mol. Its IUPAC name is N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
PubChem CID79971418
Molecular FormulaC17H22FNOS
Molecular Weight307.43 g/mol
Exact Mass307.14
IUPAC NameN-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(F)c1)c1sccc1CC
InChIInChI=1S/C17H22FNOS/c1-4-9-19-16(17-12(5-2)8-10-21-17)13-6-7-15(20-3)14(18)11-13/h6-8,10-11,16,19H,4-5,9H2,1-3H3
InChIKeyDBVJOYHDSAAZAS-UHFFFAOYSA-N
XLogP4.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-ethylthiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 79973511
N-[(3-ethylthiophen-2-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 79985142
N-[(3-fluoro-4-methylphenyl)-(3-methoxythiophen-2-yl)methyl]propan-1-amine
CID 107130279
N-[(3,5-difluorophenyl)-(3-ethylthiophen-2-yl)methyl]propan-1-amine
CID 115851656
N-[(4-fluoro-3-methoxyphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 81283095
N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 65278362
N-[(4-fluorophenyl)-(3-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81127501
N-[(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103302882
N-[(3-fluoro-4-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 115804098
N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 65237606
N-[(3-fluoro-4-methoxyphenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 43498303
N-[(3-ethylthiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 79985221

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine (CID 79971418) is N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine is CCCNC(c1ccc(OC)c(F)c1)c1sccc1CC.
What is the InChIKey of N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is DBVJOYHDSAAZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNOS/c1-4-9-19-16(17-12(5-2)8-10-21-17)13-6-7-15(20-3)14(18)11-13/h6-8,10-11,16,19H,4-5,9H2,1-3H3.
What are the key properties of N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 307.43 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 79971418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).