N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C17H25NOS — CID 79897783

IUPACN-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESc1ccc(CCNC2CCOC3(CCSCC3)C2)cc1
InChIInChI=1S/C17H25NOS/c1-2-4-15(5-3-1)6-10-18-16-7-11-19-17(14-16)8-12-20-13-9-17/h1-5,16,18H,6-14H2
InChIKeyQJTRHMMYRJDRER-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.26
Rot. Bonds4

About N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 79897783) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID79897783
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC NameN-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESc1ccc(CCNC2CCOC3(CCSCC3)C2)cc1
InChIInChI=1S/C17H25NOS/c1-2-4-15(5-3-1)6-10-18-16-7-11-19-17(14-16)8-12-20-13-9-17/h1-5,16,18H,6-14H2
InChIKeyQJTRHMMYRJDRER-UHFFFAOYSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578536
N-(2-pyridin-4-ylethyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79895848
N-[(4-fluorophenyl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79898021
N-(2-pyridin-3-ylethyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79895344
N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79899591
N-(4-phenylbutan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79899295
N-(3,3,3-trifluoropropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79903035
4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
CID 79894426
N-octyl-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 115567507
6-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)hexan-1-ol
CID 107851771
N-(2-thiophen-2-ylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70727079
N-(3-propoxypropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 82944251

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 79897783) is N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is c1ccc(CCNC2CCOC3(CCSCC3)C2)cc1.
What is the InChIKey of N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is QJTRHMMYRJDRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-2-4-15(5-3-1)6-10-18-16-7-11-19-17(14-16)8-12-20-13-9-17/h1-5,16,18H,6-14H2.
What are the key properties of N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 291.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79897783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).