N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine

C17H26BrNOS — CID 79909990

IUPACN-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C17H26BrNOS/c1-2-8-19-16(15-10-14(18)12-21-15)13-5-9-20-17(11-13)6-3-4-7-17/h10,12-13,16,19H,2-9,11H2,1H3
InChIKeyRZUANWPTUSZHFR-UHFFFAOYSA-N
MW372.37 g/mol
LogP5.29
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine

N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine (PubChem CID 79909990) has the molecular formula C17H26BrNOS and a molecular weight of 372.37 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
PubChem CID79909990
Molecular FormulaC17H26BrNOS
Molecular Weight372.37 g/mol
Exact Mass371.09
IUPAC NameN-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C17H26BrNOS/c1-2-8-19-16(15-10-14(18)12-21-15)13-5-9-20-17(11-13)6-3-4-7-17/h10,12-13,16,19H,2-9,11H2,1H3
InChIKeyRZUANWPTUSZHFR-UHFFFAOYSA-N
XLogP5.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.37
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-oxaspiro[5.5]undecan-4-yl(thiadiazol-5-yl)methyl]propan-1-amine
CID 105169854
N-[(3-chlorothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 105016857
N-[(4-methoxythiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 105010344
N-[5-oxaspiro[3.5]nonan-8-yl(pyrimidin-2-yl)methyl]propan-1-amine
CID 79914070
N-[(4,5-dimethylthiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105016723
N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 105010368
N-[(4-iodophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]propan-1-amine
CID 105010353
N-[(1-methylimidazol-4-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 107976597
N-[(2-methylpyrazol-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 105170255
N-[2-(4-methyl-1,3-thiazol-2-yl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethyl]propan-1-amine
CID 79909200
N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiadiazol-5-yl)methyl]propan-1-amine
CID 105170732
(4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
CID 79914594

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine (CID 79909990) is N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)cs1)C1CCOC2(CCCC2)C1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine?
The InChIKey is RZUANWPTUSZHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNOS/c1-2-8-19-16(15-10-14(18)12-21-15)13-5-9-20-17(11-13)6-3-4-7-17/h10,12-13,16,19H,2-9,11H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine?
N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine has a molecular weight of 372.37 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine is sourced from PubChem (CID 79909990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).