N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine

C18H28N2O — CID 66419323

IUPACN-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCCN1CC1Cc2ccccc21
InChIInChI=1S/C18H28N2O/c1-21-11-9-19-13-17-7-4-5-10-20(17)14-16-12-15-6-2-3-8-18(15)16/h2-3,6,8,16-17,19H,4-5,7,9-14H2,1H3
InChIKeyRDKYHHIMUBTUPU-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.42
Rot. Bonds7

About N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine

N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine (PubChem CID 66419323) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine
PubChem CID66419323
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC NameN-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCCN1CC1Cc2ccccc21
InChIInChI=1S/C18H28N2O/c1-21-11-9-19-13-17-7-4-5-10-20(17)14-16-12-15-6-2-3-8-18(15)16/h2-3,6,8,16-17,19H,4-5,7,9-14H2,1H3
InChIKeyRDKYHHIMUBTUPU-UHFFFAOYSA-N
XLogP2.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.42
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 N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine (CID 66419323) is N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine is COCCNCC1CCCCN1CC1Cc2ccccc21.
What is the InChIKey of N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine?
The InChIKey is RDKYHHIMUBTUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-21-11-9-19-13-17-7-4-5-10-20(17)14-16-12-15-6-2-3-8-18(15)16/h2-3,6,8,16-17,19H,4-5,7,9-14H2,1H3.
What are the key properties of N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine?
N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine has a molecular weight of 288.44 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66419323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).