(5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine

C15H22BrNOS — CID 79915556

IUPAC(5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1ccc(Br)s1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C15H22BrNOS/c16-13-5-4-12(19-13)14(17)11-6-9-18-15(10-11)7-2-1-3-8-15/h4-5,11,14H,1-3,6-10,17H2
InChIKeyQELNYMPGJLGKFS-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.64
Rot. Bonds2

About (5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine

(5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 79915556) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
PubChem CID79915556
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name(5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1ccc(Br)s1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C15H22BrNOS/c16-13-5-4-12(19-13)14(17)11-6-9-18-15(10-11)7-2-1-3-8-15/h4-5,11,14H,1-3,6-10,17H2
InChIKeyQELNYMPGJLGKFS-UHFFFAOYSA-N
XLogP4.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chlorothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016183
(4-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 79922225
(2-bromophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 79915288
(S)-(5-bromothiophen-2-yl)-(oxan-4-yl)methanamine;hydrochloride
CID 171240660
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016692
(5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018081
(2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016281
(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016287
5-oxaspiro[3.5]nonan-8-yl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 105010365
(S)-(5-bromothiophen-2-yl)-cyclopentylmethanamine;hydrochloride
CID 171222527
(2-methyl-1,3-thiazol-5-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 114031677
(4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
CID 79914594

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine (CID 79915556) is (5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine is NC(c1ccc(Br)s1)C1CCOC2(CCCCC2)C1.
What is the InChIKey of (5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is QELNYMPGJLGKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c16-13-5-4-12(19-13)14(17)11-6-9-18-15(10-11)7-2-1-3-8-15/h4-5,11,14H,1-3,6-10,17H2.
What are the key properties of (5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
(5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 344.32 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 79915556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).