1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine

C15H22ClNO2S — CID 105012018

IUPAC1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
SMILESCNC(c1sccc1Cl)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H22ClNO2S/c1-17-13(14-12(16)3-9-20-14)11-2-6-19-15(10-11)4-7-18-8-5-15/h3,9,11,13,17H,2,4-8,10H2,1H3
InChIKeyAVQIDMPOLJZHIT-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.64
Rot. Bonds3

About 1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine

1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine (PubChem CID 105012018) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
PubChem CID105012018
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
SMILESCNC(c1sccc1Cl)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H22ClNO2S/c1-17-13(14-12(16)3-9-20-14)11-2-6-19-15(10-11)4-7-18-8-5-15/h3,9,11,13,17H,2,4-8,10H2,1H3
InChIKeyAVQIDMPOLJZHIT-UHFFFAOYSA-N
XLogP3.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105323229
N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine
CID 105012158
N-[(3-chlorothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 105016857
1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
CID 105167581
[(3-chlorothiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105325887
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 105012049
1-(3-ethylthiophen-2-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105017996
1-(3-chloro-4-methylthiophen-2-yl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 103406702
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
CID 104790003
1-(3-chlorothiophen-2-yl)-1-cyclobutyl-N-methylmethanamine
CID 80529179
[(4-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105193249
1-(4-chloro-3-methylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105017166

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine (CID 105012018) is 1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine is CNC(c1sccc1Cl)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine?
The InChIKey is AVQIDMPOLJZHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-17-13(14-12(16)3-9-20-14)11-2-6-19-15(10-11)4-7-18-8-5-15/h3,9,11,13,17H,2,4-8,10H2,1H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine?
1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine has a molecular weight of 315.87 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine is sourced from PubChem (CID 105012018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).