N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine

C18H24INS — CID 79691325

IUPACN-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine
SMILESCCNC(c1ccc(C(C)(C)CC)cc1)c1csc(I)c1
InChIInChI=1S/C18H24INS/c1-5-18(3,4)15-9-7-13(8-10-15)17(20-6-2)14-11-16(19)21-12-14/h7-12,17,20H,5-6H2,1-4H3
InChIKeyIABYLYWFBZJRIG-UHFFFAOYSA-N
MW413.37 g/mol
LogP5.74
Rot. Bonds6

About N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine

N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine (PubChem CID 79691325) has the molecular formula C18H24INS and a molecular weight of 413.37 g/mol. Its IUPAC name is N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine
PubChem CID79691325
Molecular FormulaC18H24INS
Molecular Weight413.37 g/mol
Exact Mass413.07
IUPAC NameN-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine
SMILESCCNC(c1ccc(C(C)(C)CC)cc1)c1csc(I)c1
InChIInChI=1S/C18H24INS/c1-5-18(3,4)15-9-7-13(8-10-15)17(20-6-2)14-11-16(19)21-12-14/h7-12,17,20H,5-6H2,1-4H3
InChIKeyIABYLYWFBZJRIG-UHFFFAOYSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 55.74
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-[(5-iodothiophen-3-yl)-(4-methylphenyl)methyl]ethanamine
CID 79693662
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693011
N-[(5-iodothiophen-3-yl)-phenylmethyl]ethanamine
CID 79693571
N-[furan-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 115855580
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107561865
N-[(3,4-diethylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 115482360
N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 105044981
N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107291883
N-[[4-(2-methylbutan-2-yl)phenyl]-(5-methylfuran-2-yl)methyl]ethanamine
CID 66260331
N-[(3-fluoro-4-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79694017
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79691128
6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 79691305

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine (CID 79691325) is N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine is CCNC(c1ccc(C(C)(C)CC)cc1)c1csc(I)c1.
What is the InChIKey of N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine?
The InChIKey is IABYLYWFBZJRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24INS/c1-5-18(3,4)15-9-7-13(8-10-15)17(20-6-2)14-11-16(19)21-12-14/h7-12,17,20H,5-6H2,1-4H3.
What are the key properties of N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine?
N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine has a molecular weight of 413.37 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 79691325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).