N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine

C20H28N2O4 — CID 18620359

IUPACN-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine
SMILESc1ccc(CN(CC2CO2)CC2CO2)c(CN(CC2CO2)CC2CO2)c1
InChIInChI=1S/C20H28N2O4/c1-2-4-16(6-22(9-19-13-25-19)10-20-14-26-20)15(3-1)5-21(7-17-11-23-17)8-18-12-24-18/h1-4,17-20H,5-14H2
InChIKeyMERIEQHLDYSVSR-UHFFFAOYSA-N
MW360.45 g/mol
LogP0.89
Rot. Bonds12

About N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine

N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine (PubChem CID 18620359) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine
PubChem CID18620359
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC NameN-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine
SMILESc1ccc(CN(CC2CO2)CC2CO2)c(CN(CC2CO2)CC2CO2)c1
InChIInChI=1S/C20H28N2O4/c1-2-4-16(6-22(9-19-13-25-19)10-20-14-26-20)15(3-1)5-21(7-17-11-23-17)8-18-12-24-18/h1-4,17-20H,5-14H2
InChIKeyMERIEQHLDYSVSR-UHFFFAOYSA-N
XLogP0.89
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 50.89
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 N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine?
The IUPAC name of N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine (CID 18620359) is N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine.
What is the SMILES notation for N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine?
The canonical SMILES for N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine is c1ccc(CN(CC2CO2)CC2CO2)c(CN(CC2CO2)CC2CO2)c1.
What is the InChIKey of N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine?
The InChIKey is MERIEQHLDYSVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-2-4-16(6-22(9-19-13-25-19)10-20-14-26-20)15(3-1)5-21(7-17-11-23-17)8-18-12-24-18/h1-4,17-20H,5-14H2.
What are the key properties of N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine?
N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine has a molecular weight of 360.45 g/mol, XLogP of 0.89, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine is sourced from PubChem (CID 18620359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).