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

C16H24ClNO2S — CID 105012158

IUPACN-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine
SMILESCCNC(c1sccc1Cl)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H24ClNO2S/c1-2-18-14(15-13(17)4-10-21-15)12-3-7-20-16(11-12)5-8-19-9-6-16/h4,10,12,14,18H,2-3,5-9,11H2,1H3
InChIKeyWDADJOOYVIWEMF-UHFFFAOYSA-N
MW329.89 g/mol
LogP4.03
Rot. Bonds4

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

N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine (PubChem CID 105012158) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine
PubChem CID105012158
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC NameN-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine
SMILESCCNC(c1sccc1Cl)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H24ClNO2S/c1-2-18-14(15-13(17)4-10-21-15)12-3-7-20-16(11-12)5-8-19-9-6-16/h4,10,12,14,18H,2-3,5-9,11H2,1H3
InChIKeyWDADJOOYVIWEMF-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
CID 105012018
[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105323229
N-[(3-chlorothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 105016857
N-[(3-methoxythiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105016929
N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 105167535
N-[2,6-dioxaspiro[4.5]decan-9-yl(thiophen-2-yl)methyl]ethanamine
CID 79921515
N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105017670
N-[(5-chlorofuran-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106692712
[(3-chlorothiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105325887
N-[(3-chlorothiophen-2-yl)-(2-methylcyclopropyl)methyl]ethanamine
CID 80529262
N-[(2,5-dichlorothiophen-3-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 107968699
N-[(2-chlorofuran-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106692703

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine (CID 105012158) is N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine is CCNC(c1sccc1Cl)C1CCOC2(CCOCC2)C1.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine?
The InChIKey is WDADJOOYVIWEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-2-18-14(15-13(17)4-10-21-15)12-3-7-20-16(11-12)5-8-19-9-6-16/h4,10,12,14,18H,2-3,5-9,11H2,1H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine?
N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine has a molecular weight of 329.89 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine is sourced from PubChem (CID 105012158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).