2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine

C18H27NO2 — CID 102940611

IUPAC2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine
SMILESCOCCNCC1(COCc2ccccc2)CC2CC2C1
InChIInChI=1S/C18H27NO2/c1-20-8-7-19-13-18(10-16-9-17(16)11-18)14-21-12-15-5-3-2-4-6-15/h2-6,16-17,19H,7-14H2,1H3
InChIKeyJXGRBRJOCGNAKX-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.86
Rot. Bonds9

About 2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine

2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine (PubChem CID 102940611) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine
PubChem CID102940611
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine
SMILESCOCCNCC1(COCc2ccccc2)CC2CC2C1
InChIInChI=1S/C18H27NO2/c1-20-8-7-19-13-18(10-16-9-17(16)11-18)14-21-12-15-5-3-2-4-6-15/h2-6,16-17,19H,7-14H2,1H3
InChIKeyJXGRBRJOCGNAKX-UHFFFAOYSA-N
XLogP2.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine (CID 102940611) is 2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine is COCCNCC1(COCc2ccccc2)CC2CC2C1.
What is the InChIKey of 2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine?
The InChIKey is JXGRBRJOCGNAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-20-8-7-19-13-18(10-16-9-17(16)11-18)14-21-12-15-5-3-2-4-6-15/h2-6,16-17,19H,7-14H2,1H3.
What are the key properties of 2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine?
2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine has a molecular weight of 289.42 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-(phenylmethoxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine is sourced from PubChem (CID 102940611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).