1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine

C21H36N2O4 — CID 139819103

IUPAC1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine
SMILESC1CCC(CN(CC2CO2)CC2CO2)CC(CN(CC2CO2)CC2CO2)C1
InChIInChI=1S/C21H36N2O4/c1-2-4-17(7-23(10-20-14-26-20)11-21-15-27-21)5-16(3-1)6-22(8-18-12-24-18)9-19-13-25-19/h16-21H,1-15H2
InChIKeyOZEHLQRERNTRAM-UHFFFAOYSA-N
MW380.53 g/mol
LogP1.38
Rot. Bonds12

About 1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine

1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine (PubChem CID 139819103) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine
PubChem CID139819103
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Name1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine
SMILESC1CCC(CN(CC2CO2)CC2CO2)CC(CN(CC2CO2)CC2CO2)C1
InChIInChI=1S/C21H36N2O4/c1-2-4-17(7-23(10-20-14-26-20)11-21-15-27-21)5-16(3-1)6-22(8-18-12-24-18)9-19-13-25-19/h16-21H,1-15H2
InChIKeyOZEHLQRERNTRAM-UHFFFAOYSA-N
XLogP1.38
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine?
The IUPAC name of 1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine (CID 139819103) is 1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine?
The canonical SMILES for 1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine is C1CCC(CN(CC2CO2)CC2CO2)CC(CN(CC2CO2)CC2CO2)C1.
What is the InChIKey of 1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine?
The InChIKey is OZEHLQRERNTRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-2-4-17(7-23(10-20-14-26-20)11-21-15-27-21)5-16(3-1)6-22(8-18-12-24-18)9-19-13-25-19/h16-21H,1-15H2.
What are the key properties of 1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine?
1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine has a molecular weight of 380.53 g/mol, XLogP of 1.38, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine is sourced from PubChem (CID 139819103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).