N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C17H33NOS — CID 102905444

IUPACN-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCC(C)C(CNC1CCOC2(CCSCC2)C1)C(C)C
InChIInChI=1S/C17H33NOS/c1-13(2)16(14(3)4)12-18-15-5-8-19-17(11-15)6-9-20-10-7-17/h13-16,18H,5-12H2,1-4H3
InChIKeyJORVBYJDRUJPRE-UHFFFAOYSA-N
MW299.52 g/mol
LogP3.95
Rot. Bonds5

About N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 102905444) has the molecular formula C17H33NOS and a molecular weight of 299.52 g/mol. Its IUPAC name is N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID102905444
Molecular FormulaC17H33NOS
Molecular Weight299.52 g/mol
Exact Mass299.23
IUPAC NameN-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCC(C)C(CNC1CCOC2(CCSCC2)C1)C(C)C
InChIInChI=1S/C17H33NOS/c1-13(2)16(14(3)4)12-18-15-5-8-19-17(11-15)6-9-20-10-7-17/h13-16,18H,5-12H2,1-4H3
InChIKeyJORVBYJDRUJPRE-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methyl-2-propan-2-ylbutyl)-1-oxaspiro[5.5]undecan-4-amine
CID 102905388
N-(2-methylsulfinylpropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 113484095
3-ethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)pentan-2-ol
CID 106285723
5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)pentan-2-ol
CID 106131335
2-hydroxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)propanamide
CID 106174800
N-(2-methylpropyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79898518
3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol
CID 79903700
N-octyl-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 115567507
N-(3,3,3-trifluoropropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79903035
N',N'-dimethyl-N-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butane-1,4-diamine
CID 79895464
6-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)hexan-1-ol
CID 107851771
N-(4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895208

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 102905444) is N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is CC(C)C(CNC1CCOC2(CCSCC2)C1)C(C)C.
What is the InChIKey of N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is JORVBYJDRUJPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NOS/c1-13(2)16(14(3)4)12-18-15-5-8-19-17(11-15)6-9-20-10-7-17/h13-16,18H,5-12H2,1-4H3.
What are the key properties of N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 299.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-propan-2-ylbutyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 102905444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).