N-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine

C16H31NOS — CID 81015584

IUPACN-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCCNCC(C)C(C)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H31NOS/c1-4-17-12-13(2)14(3)15-5-8-18-16(11-15)6-9-19-10-7-16/h13-15,17H,4-12H2,1-3H3
InChIKeyDSVIVQCTOXMQFN-UHFFFAOYSA-N
MW285.50 g/mol
LogP3.56
Rot. Bonds5

About N-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine

N-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (PubChem CID 81015584) has the molecular formula C16H31NOS and a molecular weight of 285.50 g/mol. Its IUPAC name is N-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
PubChem CID81015584
Molecular FormulaC16H31NOS
Molecular Weight285.50 g/mol
Exact Mass285.21
IUPAC NameN-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCCNCC(C)C(C)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H31NOS/c1-4-17-12-13(2)14(3)15-5-8-18-16(11-15)6-9-19-10-7-16/h13-15,17H,4-12H2,1-3H3
InChIKeyDSVIVQCTOXMQFN-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79924056
N,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 79914209
N-[2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butyl]cyclopropanamine
CID 81015739
N-ethyl-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914163
N-ethyl-2,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 105018116
N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79914536
N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine
CID 105170844
2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79912513
2-methyl-N-(1-oxa-9-thiaspiro[5.5]undecan-4-ylmethyl)propan-1-amine
CID 79914967
2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79915212
(4,4-dimethylcyclohexyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79910538
1-(2,2-dimethylcyclopropyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107004814

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The IUPAC name of N-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (CID 81015584) is N-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The canonical SMILES for N-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is CCNCC(C)C(C)C1CCOC2(CCSCC2)C1.
What is the InChIKey of N-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The InChIKey is DSVIVQCTOXMQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NOS/c1-4-17-12-13(2)14(3)15-5-8-18-16(11-15)6-9-19-10-7-16/h13-15,17H,4-12H2,1-3H3.
What are the key properties of N-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
N-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine has a molecular weight of 285.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is sourced from PubChem (CID 81015584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).