[3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine

C14H26N2O2 — CID 91084845

IUPAC[3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine
SMILESNCC1CCCC(CN)(CC2CO2)C1CC1CO1
InChIInChI=1S/C14H26N2O2/c15-6-10-2-1-3-14(9-16,5-12-8-18-12)13(10)4-11-7-17-11/h10-13H,1-9,15-16H2
InChIKeyCJRYFQHZLXDTQJ-UHFFFAOYSA-N
MW254.37 g/mol
LogP0.88
Rot. Bonds6

About [3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine

[3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine (PubChem CID 91084845) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is [3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine
PubChem CID91084845
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name[3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine
SMILESNCC1CCCC(CN)(CC2CO2)C1CC1CO1
InChIInChI=1S/C14H26N2O2/c15-6-10-2-1-3-14(9-16,5-12-8-18-12)13(10)4-11-7-17-11/h10-13H,1-9,15-16H2
InChIKeyCJRYFQHZLXDTQJ-UHFFFAOYSA-N
XLogP0.88
TPSA77.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine?
The IUPAC name of [3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine (CID 91084845) is [3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine.
What is the SMILES notation for [3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine?
The canonical SMILES for [3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine is NCC1CCCC(CN)(CC2CO2)C1CC1CO1.
What is the InChIKey of [3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine?
The InChIKey is CJRYFQHZLXDTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c15-6-10-2-1-3-14(9-16,5-12-8-18-12)13(10)4-11-7-17-11/h10-13H,1-9,15-16H2.
What are the key properties of [3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine?
[3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine has a molecular weight of 254.37 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-2,3-bis(oxiran-2-ylmethyl)cyclohexyl]methanamine is sourced from PubChem (CID 91084845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).