2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine

C18H27NOS — CID 79908437

IUPAC2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
SMILESCc1cccc(CC(N)C2CCOC3(CCSCC3)C2)c1
InChIInChI=1S/C18H27NOS/c1-14-3-2-4-15(11-14)12-17(19)16-5-8-20-18(13-16)6-9-21-10-7-18/h2-4,11,16-17H,5-10,12-13,19H2,1H3
InChIKeyBZYLLYYAMURYPU-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.56
Rot. Bonds3

About 2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine

2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine (PubChem CID 79908437) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
PubChem CID79908437
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
SMILESCc1cccc(CC(N)C2CCOC3(CCSCC3)C2)c1
InChIInChI=1S/C18H27NOS/c1-14-3-2-4-15(11-14)12-17(19)16-5-8-20-18(13-16)6-9-21-10-7-18/h2-4,11,16-17H,5-10,12-13,19H2,1H3
InChIKeyBZYLLYYAMURYPU-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79908149
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(3-methylphenyl)ethanamine
CID 79914739
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-pyridin-3-ylethanamine
CID 79914945
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-pyridin-3-ylethanamine
CID 79914836
2-(3-methylphenyl)-1-(oxan-4-yl)ethanamine
CID 62905159
(3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914241
2-(3-fluorophenyl)-1-(1-oxaspiro[5.5]undecan-4-yl)ethanamine
CID 79908148
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-pyridin-4-ylethanamine
CID 79914473
1-(5-oxaspiro[3.5]nonan-8-yl)-2-phenylethanamine
CID 79921850
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(4-methylphenyl)ethanamine
CID 79908712
1-cyclopropyl-2-(3-methylphenyl)ethanamine
CID 54594185
(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018090

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine?
The IUPAC name of 2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine (CID 79908437) is 2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine.
What is the SMILES notation for 2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine?
The canonical SMILES for 2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine is Cc1cccc(CC(N)C2CCOC3(CCSCC3)C2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine?
The InChIKey is BZYLLYYAMURYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-14-3-2-4-15(11-14)12-17(19)16-5-8-20-18(13-16)6-9-21-10-7-18/h2-4,11,16-17H,5-10,12-13,19H2,1H3.
What are the key properties of 2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine?
2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine has a molecular weight of 305.49 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine is sourced from PubChem (CID 79908437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).