1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine

C17H25NO3 — CID 115952199

IUPAC1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cccc(C)c1OC1CCOC2(CCOC2)C1
InChIInChI=1S/C17H25NO3/c1-13-4-3-5-14(11-18-2)16(13)21-15-6-8-20-17(10-15)7-9-19-12-17/h3-5,15,18H,6-12H2,1-2H3
InChIKeyJSYMBVZONITTAP-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.43
Rot. Bonds4

About 1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine

1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine (PubChem CID 115952199) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine
PubChem CID115952199
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cccc(C)c1OC1CCOC2(CCOC2)C1
InChIInChI=1S/C17H25NO3/c1-13-4-3-5-14(11-18-2)16(13)21-15-6-8-20-17(10-15)7-9-19-12-17/h3-5,15,18H,6-12H2,1-2H3
InChIKeyJSYMBVZONITTAP-UHFFFAOYSA-N
XLogP2.43
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[3-methyl-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]methanamine
CID 115952194
2-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]ethanamine
CID 115957697
9-(2,3-dimethylphenoxy)-2,6-dioxaspiro[4.5]decane
CID 103432370
[3-bromo-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79894610
9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane
CID 115962401
1-[3-methyl-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]propan-2-amine
CID 115958121
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3,5-dimethylbenzaldehyde
CID 79901924
9-(4-methylphenoxy)-2,6-dioxaspiro[4.5]decane
CID 79922926
1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]propan-2-amine
CID 79908209
[3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol
CID 79899075
N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 79899824
9-(3-fluoro-4-methylphenoxy)-2,6-dioxaspiro[4.5]decane
CID 107171386

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine (CID 115952199) is 1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine is CNCc1cccc(C)c1OC1CCOC2(CCOC2)C1.
What is the InChIKey of 1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine?
The InChIKey is JSYMBVZONITTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-4-3-5-14(11-18-2)16(13)21-15-6-8-20-17(10-15)7-9-19-12-17/h3-5,15,18H,6-12H2,1-2H3.
What are the key properties of 1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine?
1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine has a molecular weight of 291.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 115952199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).