N-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine

C16H31NO3S — CID 106730283

IUPACN-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(CCS(=O)(=O)C(C)(C)C)CC2CC2C1
InChIInChI=1S/C16H31NO3S/c1-15(2,3)21(18,19)8-5-16(12-17-6-7-20-4)10-13-9-14(13)11-16/h13-14,17H,5-12H2,1-4H3
InChIKeyFZYLBZFVIURXOL-UHFFFAOYSA-N
MW317.50 g/mol
LogP2.24
Rot. Bonds8

About N-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine

N-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine (PubChem CID 106730283) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is N-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine
PubChem CID106730283
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC NameN-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(CCS(=O)(=O)C(C)(C)C)CC2CC2C1
InChIInChI=1S/C16H31NO3S/c1-15(2,3)21(18,19)8-5-16(12-17-6-7-20-4)10-13-9-14(13)11-16/h13-14,17H,5-12H2,1-4H3
InChIKeyFZYLBZFVIURXOL-UHFFFAOYSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine (CID 106730283) is N-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine is COCCNCC1(CCS(=O)(=O)C(C)(C)C)CC2CC2C1.
What is the InChIKey of N-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine?
The InChIKey is FZYLBZFVIURXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-15(2,3)21(18,19)8-5-16(12-17-6-7-20-4)10-13-9-14(13)11-16/h13-14,17H,5-12H2,1-4H3.
What are the key properties of N-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine?
N-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine has a molecular weight of 317.50 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-tert-butylsulfonylethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106730283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).