(4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine

C14H20BrNO2S — CID 79914594

IUPAC(4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1cc(Br)cs1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H20BrNO2S/c15-11-7-12(19-9-11)13(16)10-1-4-18-14(8-10)2-5-17-6-3-14/h7,9-10,13H,1-6,8,16H2
InChIKeyPETVXQFQDGKABQ-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.49
Rot. Bonds2

About (4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine

(4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 79914594) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
PubChem CID79914594
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name(4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1cc(Br)cs1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H20BrNO2S/c15-11-7-12(19-9-11)13(16)10-1-4-18-14(8-10)2-5-17-6-3-14/h7,9-10,13H,1-6,8,16H2
InChIKeyPETVXQFQDGKABQ-UHFFFAOYSA-N
XLogP3.49
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914498
(4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
CID 105012080
(4-bromothiophen-2-yl)-piperidin-4-ylmethanamine
CID 82307070
(4-bromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79900364
(5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 79915556
(S)-(4-bromothiophen-2-yl)-cyclobutylmethanamine
CID 95457413
1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
CID 105167581
N-[(4-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 79909990
(4-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 79922225
(4-bromo-2,6-difluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010389
(2-amino-5-bromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 82697881
(4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 102829795

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine (CID 79914594) is (4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine is NC(c1cc(Br)cs1)C1CCOC2(CCOCC2)C1.
What is the InChIKey of (4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is PETVXQFQDGKABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c15-11-7-12(19-9-11)13(16)10-1-4-18-14(8-10)2-5-17-6-3-14/h7,9-10,13H,1-6,8,16H2.
What are the key properties of (4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine?
(4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 346.29 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 79914594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).