3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine

C22H38N2O4 — CID 23051746

IUPAC3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine
SMILESCC1(C)CC(N(CC2CO2)CC2CO2)CC(C)(CN(CC2CO2)CC2CO2)C1
InChIInChI=1S/C22H38N2O4/c1-21(2)4-16(24(8-19-12-27-19)9-20-13-28-20)5-22(3,14-21)15-23(6-17-10-25-17)7-18-11-26-18/h16-20H,4-15H2,1-3H3
InChIKeyOCBRTNDWHKQGQW-UHFFFAOYSA-N
MW394.56 g/mol
LogP1.77
Rot. Bonds11

About 3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine

3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine (PubChem CID 23051746) has the molecular formula C22H38N2O4 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine
PubChem CID23051746
Molecular FormulaC22H38N2O4
Molecular Weight394.56 g/mol
Exact Mass394.28
IUPAC Name3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine
SMILESCC1(C)CC(N(CC2CO2)CC2CO2)CC(C)(CN(CC2CO2)CC2CO2)C1
InChIInChI=1S/C22H38N2O4/c1-21(2)4-16(24(8-19-12-27-19)9-20-13-28-20)5-22(3,14-21)15-23(6-17-10-25-17)7-18-11-26-18/h16-20H,4-15H2,1-3H3
InChIKeyOCBRTNDWHKQGQW-UHFFFAOYSA-N
XLogP1.77
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 51.77
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 3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine?
The IUPAC name of 3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine (CID 23051746) is 3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine.
What is the SMILES notation for 3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine?
The canonical SMILES for 3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine is CC1(C)CC(N(CC2CO2)CC2CO2)CC(C)(CN(CC2CO2)CC2CO2)C1.
What is the InChIKey of 3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine?
The InChIKey is OCBRTNDWHKQGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O4/c1-21(2)4-16(24(8-19-12-27-19)9-20-13-28-20)5-22(3,14-21)15-23(6-17-10-25-17)7-18-11-26-18/h16-20H,4-15H2,1-3H3.
What are the key properties of 3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine?
3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine has a molecular weight of 394.56 g/mol, XLogP of 1.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(oxiran-2-ylmethyl)amino]methyl]-3,5,5-trimethyl-N,N-bis(oxiran-2-ylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 23051746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).