N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine

C17H31NOS — CID 79923380

IUPACN-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine
SMILESCNC1CCCCC(C2CCOC3(CCSCC3)C2)C1
InChIInChI=1S/C17H31NOS/c1-18-16-5-3-2-4-14(12-16)15-6-9-19-17(13-15)7-10-20-11-8-17/h14-16,18H,2-13H2,1H3
InChIKeyROXZCHRMCZYXNX-UHFFFAOYSA-N
MW297.51 g/mol
LogP3.85
Rot. Bonds2

About N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine

N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine (PubChem CID 79923380) has the molecular formula C17H31NOS and a molecular weight of 297.51 g/mol. Its IUPAC name is N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine
PubChem CID79923380
Molecular FormulaC17H31NOS
Molecular Weight297.51 g/mol
Exact Mass297.21
IUPAC NameN-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine
SMILESCNC1CCCCC(C2CCOC3(CCSCC3)C2)C1
InChIInChI=1S/C17H31NOS/c1-18-16-5-3-2-4-14(12-16)15-6-9-19-17(13-15)7-10-20-11-8-17/h14-16,18H,2-13H2,1H3
InChIKeyROXZCHRMCZYXNX-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylcyclopentan-1-amine
CID 79922466
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-N-propylcyclohexan-1-amine
CID 79922469
3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclopentan-1-amine
CID 79923611
N-ethyl-3-(1-oxaspiro[5.5]undecan-4-yl)cyclohexan-1-amine
CID 79923972
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylcycloheptan-1-amine
CID 79919575
2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79911492
N-methyl-2-(5-oxaspiro[3.5]nonan-8-yl)cycloheptan-1-amine
CID 79920797
4-(2-chlorocyclohexyl)-1-oxa-9-thiaspiro[5.5]undecane
CID 79919680
2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexan-1-one
CID 79894647
N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclopentyl]methanamine
CID 81034755
4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane
CID 79923911
4-(2-bromocyclopentyl)-1-oxa-9-thiaspiro[5.5]undecane
CID 79920153

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine?
The IUPAC name of N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine (CID 79923380) is N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine.
What is the SMILES notation for N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine?
The canonical SMILES for N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine is CNC1CCCCC(C2CCOC3(CCSCC3)C2)C1.
What is the InChIKey of N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine?
The InChIKey is ROXZCHRMCZYXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NOS/c1-18-16-5-3-2-4-14(12-16)15-6-9-19-17(13-15)7-10-20-11-8-17/h14-16,18H,2-13H2,1H3.
What are the key properties of N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine?
N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine has a molecular weight of 297.51 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine is sourced from PubChem (CID 79923380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).