4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride

C21H42Cl2N2O4 — CID 45260883

IUPAC4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@@H](CN)CC(=O)OCCCCOC(=O)CC1(CN)CCCCC1.Cl.Cl
InChIInChI=1S/C21H40N2O4.2ClH/c1-17(2)12-18(15-22)13-19(24)26-10-6-7-11-27-20(25)14-21(16-23)8-4-3-5-9-21;;/h17-18H,3-16,22-23H2,1-2H3;2*1H/t18-;;/m1../s1
InChIKeyFCPJNJBQCJTPIN-JPKZNVRTSA-N
MW457.48 g/mol
LogP4.01
Rot. Bonds13

About 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride

4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (PubChem CID 45260883) has the molecular formula C21H42Cl2N2O4 and a molecular weight of 457.48 g/mol. Its IUPAC name is 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.

Molecular Properties

Compound Name4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
PubChem CID45260883
Molecular FormulaC21H42Cl2N2O4
Molecular Weight457.48 g/mol
Exact Mass456.25
IUPAC Name4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@@H](CN)CC(=O)OCCCCOC(=O)CC1(CN)CCCCC1.Cl.Cl
InChIInChI=1S/C21H40N2O4.2ClH/c1-17(2)12-18(15-22)13-19(24)26-10-6-7-11-27-20(25)14-21(16-23)8-4-3-5-9-21;;/h17-18H,3-16,22-23H2,1-2H3;2*1H/t18-;;/m1../s1
InChIKeyFCPJNJBQCJTPIN-JPKZNVRTSA-N
XLogP4.01
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.01
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 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The IUPAC name of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (CID 45260883) is 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.
What is the SMILES notation for 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The canonical SMILES for 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is CC(C)C[C@@H](CN)CC(=O)OCCCCOC(=O)CC1(CN)CCCCC1.Cl.Cl.
What is the InChIKey of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The InChIKey is FCPJNJBQCJTPIN-JPKZNVRTSA-N. The full InChI is InChI=1S/C21H40N2O4.2ClH/c1-17(2)12-18(15-22)13-19(24)26-10-6-7-11-27-20(25)14-21(16-23)8-4-3-5-9-21;;/h17-18H,3-16,22-23H2,1-2H3;2*1H/t18-;;/m1../s1.
What are the key properties of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride has a molecular weight of 457.48 g/mol, XLogP of 4.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is sourced from PubChem (CID 45260883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).