N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine

C17H22FNOS — CID 65237606

IUPACN-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(F)c1)c1cc(C)c(C)s1
InChIInChI=1S/C17H22FNOS/c1-5-8-19-17(16-9-11(2)12(3)21-16)13-6-7-15(20-4)14(18)10-13/h6-7,9-10,17,19H,5,8H2,1-4H3
InChIKeyPEVFGNOFNVPDQJ-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.60
Rot. Bonds6

About N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine

N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine (PubChem CID 65237606) has the molecular formula C17H22FNOS and a molecular weight of 307.43 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
PubChem CID65237606
Molecular FormulaC17H22FNOS
Molecular Weight307.43 g/mol
Exact Mass307.14
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(F)c1)c1cc(C)c(C)s1
InChIInChI=1S/C17H22FNOS/c1-5-8-19-17(16-9-11(2)12(3)21-16)13-6-7-15(20-4)14(18)10-13/h6-7,9-10,17,19H,5,8H2,1-4H3
InChIKeyPEVFGNOFNVPDQJ-UHFFFAOYSA-N
XLogP4.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-4-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 79976687
N-[(3-chloro-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237089
N-[(4,5-dimethylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 79746806
N-[(4,5-dimethylthiophen-2-yl)-(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 65237138
N-[(3-fluoro-4-methoxyphenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 43498303
N-[(3-bromo-5-methylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 65278362
5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene
CID 65238300
N-[(5-chloro-4-methylthiophen-2-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine
CID 102764059
N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107515366
N-[(3-ethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 79971418
N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 115811211
N-[(3-fluoro-4-methoxyphenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 115804098

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine (CID 65237606) is N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine is CCCNC(c1ccc(OC)c(F)c1)c1cc(C)c(C)s1.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is PEVFGNOFNVPDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNOS/c1-5-8-19-17(16-9-11(2)12(3)21-16)13-6-7-15(20-4)14(18)10-13/h6-7,9-10,17,19H,5,8H2,1-4H3.
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 307.43 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 65237606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).