N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine

C18H24INS — CID 79691318

IUPACN-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1cc(CC)ccc1CC
InChIInChI=1S/C18H24INS/c1-4-9-20-18(15-11-17(19)21-12-15)16-10-13(5-2)7-8-14(16)6-3/h7-8,10-12,18,20H,4-6,9H2,1-3H3
InChIKeyPSAMCULFMFXKAJ-UHFFFAOYSA-N
MW413.37 g/mol
LogP5.57
Rot. Bonds7

About N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine

N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (PubChem CID 79691318) has the molecular formula C18H24INS and a molecular weight of 413.37 g/mol. Its IUPAC name is N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
PubChem CID79691318
Molecular FormulaC18H24INS
Molecular Weight413.37 g/mol
Exact Mass413.07
IUPAC NameN-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(I)c1)c1cc(CC)ccc1CC
InChIInChI=1S/C18H24INS/c1-4-9-20-18(15-11-17(19)21-12-15)16-10-13(5-2)7-8-14(16)6-3/h7-8,10-12,18,20H,4-6,9H2,1-3H3
InChIKeyPSAMCULFMFXKAJ-UHFFFAOYSA-N
XLogP5.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 55.57
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

(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methanol
CID 79684303
N-[(5-bromothiophen-3-yl)-(2,5-diethylphenyl)methyl]ethanamine
CID 107961012
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79691128
N-[(5-iodothiophen-3-yl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 79692841
N-[(5-iodothiophen-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine
CID 79693925
N-[(3,4-diethylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 115482360
N-[(3-fluorophenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 115791930
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 107561776
N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine
CID 115853076
N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79747223
N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 81156181
N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 104657751

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (CID 79691318) is N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(I)c1)c1cc(CC)ccc1CC.
What is the InChIKey of N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is PSAMCULFMFXKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24INS/c1-4-9-20-18(15-11-17(19)21-12-15)16-10-13(5-2)7-8-14(16)6-3/h7-8,10-12,18,20H,4-6,9H2,1-3H3.
What are the key properties of N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 413.37 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 79691318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).