N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine

C15H17FINS — CID 79747223

IUPACN-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1ccc(F)c(C)c1
InChIInChI=1S/C15H17FINS/c1-3-6-18-15(12-8-14(17)19-9-12)11-4-5-13(16)10(2)7-11/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyGMLIWWWTFJHEED-UHFFFAOYSA-N
MW389.28 g/mol
LogP4.89
Rot. Bonds5

About N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine

N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (PubChem CID 79747223) has the molecular formula C15H17FINS and a molecular weight of 389.28 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
PubChem CID79747223
Molecular FormulaC15H17FINS
Molecular Weight389.28 g/mol
Exact Mass389.01
IUPAC NameN-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1ccc(F)c(C)c1
InChIInChI=1S/C15H17FINS/c1-3-6-18-15(12-8-14(17)19-9-12)11-4-5-13(16)10(2)7-11/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyGMLIWWWTFJHEED-UHFFFAOYSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 107561776
N-[(3-fluoro-4-methylphenyl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63413566
N-[(3-fluorophenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 115791930
N-[(4-fluoro-3-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 60929622
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79691128
N-[(4-fluoro-3-methylphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 62121915
N-[(4-fluoro-3-methylphenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 79721561
N-[(5-iodothiophen-3-yl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 79692841
N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 43493978
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107561865
N-[(4,5-dimethylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 79746806
N-[(5-ethylfuran-2-yl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63210049

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (CID 79747223) is N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(I)c1)c1ccc(F)c(C)c1.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is GMLIWWWTFJHEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FINS/c1-3-6-18-15(12-8-14(17)19-9-12)11-4-5-13(16)10(2)7-11/h4-5,7-9,15,18H,3,6H2,1-2H3.
What are the key properties of N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 389.28 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 79747223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).