N-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine

C12H22Cl2N2O — CID 79174208

IUPACN-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCCN1CC(Cl)=CCl
InChIInChI=1S/C12H22Cl2N2O/c1-17-7-5-15-9-12-4-2-3-6-16(12)10-11(14)8-13/h8,12,15H,2-7,9-10H2,1H3
InChIKeyXRNZXSHTYYBWHE-UHFFFAOYSA-N
MW281.23 g/mol
LogP2.40
Rot. Bonds7

About N-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine

N-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine (PubChem CID 79174208) has the molecular formula C12H22Cl2N2O and a molecular weight of 281.23 g/mol. Its IUPAC name is N-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine
PubChem CID79174208
Molecular FormulaC12H22Cl2N2O
Molecular Weight281.23 g/mol
Exact Mass280.11
IUPAC NameN-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCCN1CC(Cl)=CCl
InChIInChI=1S/C12H22Cl2N2O/c1-17-7-5-15-9-12-4-2-3-6-16(12)10-11(14)8-13/h8,12,15H,2-7,9-10H2,1H3
InChIKeyXRNZXSHTYYBWHE-UHFFFAOYSA-N
XLogP2.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 52.40
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-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine (CID 79174208) is N-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine is COCCNCC1CCCCN1CC(Cl)=CCl.
What is the InChIKey of N-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine?
The InChIKey is XRNZXSHTYYBWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl2N2O/c1-17-7-5-15-9-12-4-2-3-6-16(12)10-11(14)8-13/h8,12,15H,2-7,9-10H2,1H3.
What are the key properties of N-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine?
N-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine has a molecular weight of 281.23 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dichloroprop-2-enyl)piperidin-2-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79174208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).