N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine

C15H21Br2NOS — CID 105010368

IUPACN-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)C1CCOC2(CCC2)C1
InChIInChI=1S/C15H21Br2NOS/c1-2-18-13(12-8-11(16)14(17)20-12)10-4-7-19-15(9-10)5-3-6-15/h8,10,13,18H,2-7,9H2,1H3
InChIKeyJFDLRTHFJOKCNI-UHFFFAOYSA-N
MW423.21 g/mol
LogP5.27
Rot. Bonds4

About N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine

N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine (PubChem CID 105010368) has the molecular formula C15H21Br2NOS and a molecular weight of 423.21 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
PubChem CID105010368
Molecular FormulaC15H21Br2NOS
Molecular Weight423.21 g/mol
Exact Mass420.97
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)C1CCOC2(CCC2)C1
InChIInChI=1S/C15H21Br2NOS/c1-2-18-13(12-8-11(16)14(17)20-12)10-4-7-19-15(9-10)5-3-6-15/h8,10,13,18H,2-7,9H2,1H3
InChIKeyJFDLRTHFJOKCNI-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.21
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(4,5-dimethylthiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105016723
N-[(2,6-dimethyl-4-pyridinyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 107503959
N-[(2,5-dichlorothiophen-3-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 107968699
N-[(4-methoxythiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 105010344
N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 107953361
N-[(4,5-dimethylthiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105017030
N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 79909990
N-[(2-methylpyrazol-3-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 105166196
N-[(2,5-dimethylpyrazol-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105170134
N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 79909226
N-[furan-2-yl(1-oxaspiro[5.5]undecan-4-yl)methyl]ethanamine
CID 79914001
N-[(2-fluoro-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 105010288

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine (CID 105010368) is N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine is CCNC(c1cc(Br)c(Br)s1)C1CCOC2(CCC2)C1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
The InChIKey is JFDLRTHFJOKCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NOS/c1-2-18-13(12-8-11(16)14(17)20-12)10-4-7-19-15(9-10)5-3-6-15/h8,10,13,18H,2-7,9H2,1H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine has a molecular weight of 423.21 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine is sourced from PubChem (CID 105010368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).