2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride

C20H38Cl2N2O4 — CID 11305269

IUPAC2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride
SMILESCl.Cl.NCC1(CC(=O)OCCOC(=O)CC2(CN)CCCCC2)CCCCC1
InChIInChI=1S/C20H36N2O4.2ClH/c21-15-19(7-3-1-4-8-19)13-17(23)25-11-12-26-18(24)14-20(16-22)9-5-2-6-10-20;;/h1-16,21-22H2;2*1H
InChIKeyBKOBKMABFDSRTE-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.52
Rot. Bonds9

About 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride

2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride (PubChem CID 11305269) has the molecular formula C20H38Cl2N2O4 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride.

Molecular Properties

Compound Name2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride
PubChem CID11305269
Molecular FormulaC20H38Cl2N2O4
Molecular Weight441.44 g/mol
Exact Mass440.22
IUPAC Name2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride
SMILESCl.Cl.NCC1(CC(=O)OCCOC(=O)CC2(CN)CCCCC2)CCCCC1
InChIInChI=1S/C20H36N2O4.2ClH/c21-15-19(7-3-1-4-8-19)13-17(23)25-11-12-26-18(24)14-20(16-22)9-5-2-6-10-20;;/h1-16,21-22H2;2*1H
InChIKeyBKOBKMABFDSRTE-UHFFFAOYSA-N
XLogP3.52
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride?
The IUPAC name of 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride (CID 11305269) is 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride.
What is the SMILES notation for 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride?
The canonical SMILES for 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride is Cl.Cl.NCC1(CC(=O)OCCOC(=O)CC2(CN)CCCCC2)CCCCC1.
What is the InChIKey of 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride?
The InChIKey is BKOBKMABFDSRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O4.2ClH/c21-15-19(7-3-1-4-8-19)13-17(23)25-11-12-26-18(24)14-20(16-22)9-5-2-6-10-20;;/h1-16,21-22H2;2*1H.
What are the key properties of 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride?
2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride has a molecular weight of 441.44 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride is sourced from PubChem (CID 11305269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).