N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine

C18H24INS — CID 79691128

IUPACN-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(C)CC)cc1)c1csc(I)c1
InChIInChI=1S/C18H24INS/c1-4-10-20-18(16-11-17(19)21-12-16)15-8-6-14(7-9-15)13(3)5-2/h6-9,11-13,18,20H,4-5,10H2,1-3H3
InChIKeyKLNKANRXUMBQMJ-UHFFFAOYSA-N
MW413.37 g/mol
LogP5.96
Rot. Bonds7

About N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine

N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (PubChem CID 79691128) has the molecular formula C18H24INS and a molecular weight of 413.37 g/mol. Its IUPAC name is N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
PubChem CID79691128
Molecular FormulaC18H24INS
Molecular Weight413.37 g/mol
Exact Mass413.07
IUPAC NameN-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(C)CC)cc1)c1csc(I)c1
InChIInChI=1S/C18H24INS/c1-4-10-20-18(16-11-17(19)21-12-16)15-8-6-14(7-9-15)13(3)5-2/h6-9,11-13,18,20H,4-5,10H2,1-3H3
InChIKeyKLNKANRXUMBQMJ-UHFFFAOYSA-N
XLogP5.96
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 ≤ 55.96
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-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693011
N-[(5-bromothiophen-3-yl)-(4-butan-2-ylphenyl)methyl]propan-1-amine
CID 107960815
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 107561776
N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79747223
N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 104657751
N-[(3-fluorophenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 115791930
N-[(5-iodothiophen-3-yl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 79692841
N-[(2,5-diethylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79691318
N-[(5-iodothiophen-3-yl)-(4-methylphenyl)methyl]ethanamine
CID 79693662
N-[3,4-dihydro-2H-chromen-6-yl-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79691303
N-[(5-iodothiophen-3-yl)-phenylmethyl]ethanamine
CID 79693571
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107561865

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine (CID 79691128) is N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(C(C)CC)cc1)c1csc(I)c1.
What is the InChIKey of N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is KLNKANRXUMBQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24INS/c1-4-10-20-18(16-11-17(19)21-12-16)15-8-6-14(7-9-15)13(3)5-2/h6-9,11-13,18,20H,4-5,10H2,1-3H3.
What are the key properties of N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine?
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 413.37 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 79691128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).