N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine

C17H20INS — CID 105044981

IUPACN-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C2CCC2)cc1)c1csc(I)c1
InChIInChI=1S/C17H20INS/c1-2-19-17(15-10-16(18)20-11-15)14-8-6-13(7-9-14)12-4-3-5-12/h6-12,17,19H,2-5H2,1H3
InChIKeyKFHLBWKFHUUMBG-UHFFFAOYSA-N
MW397.33 g/mol
LogP5.32
Rot. Bonds5

About N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine

N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine (PubChem CID 105044981) has the molecular formula C17H20INS and a molecular weight of 397.33 g/mol. Its IUPAC name is N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
PubChem CID105044981
Molecular FormulaC17H20INS
Molecular Weight397.33 g/mol
Exact Mass397.04
IUPAC NameN-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C2CCC2)cc1)c1csc(I)c1
InChIInChI=1S/C17H20INS/c1-2-19-17(15-10-16(18)20-11-15)14-8-6-13(7-9-14)12-4-3-5-12/h6-12,17,19H,2-5H2,1H3
InChIKeyKFHLBWKFHUUMBG-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.33
LogP ≤ 55.32
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

[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]hydrazine
CID 105338208
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-[(4-cyclobutylphenyl)-pyrimidin-5-ylmethyl]ethanamine
CID 102923880
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107561865
N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine
CID 79691325
N-[(3,4-diethylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 115482360
N-[(4-cyclobutylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 105044884
N-[furan-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 115855580
N-[(5-bromofuran-2-yl)-(4-cyclobutylphenyl)methyl]ethanamine
CID 105045025
N-[(5-iodothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115808897

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine (CID 105044981) is N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine is CCNC(c1ccc(C2CCC2)cc1)c1csc(I)c1.
What is the InChIKey of N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The InChIKey is KFHLBWKFHUUMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INS/c1-2-19-17(15-10-16(18)20-11-15)14-8-6-13(7-9-14)12-4-3-5-12/h6-12,17,19H,2-5H2,1H3.
What are the key properties of N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine has a molecular weight of 397.33 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclobutylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 105044981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).