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

C20H40Cl2N2O4 — CID 45260928

IUPAC3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@@H](CN)CC(=O)OCCCOC(=O)CC1(CN)CCCCC1.Cl.Cl
InChIInChI=1S/C20H38N2O4.2ClH/c1-16(2)11-17(14-21)12-18(23)25-9-6-10-26-19(24)13-20(15-22)7-4-3-5-8-20;;/h16-17H,3-15,21-22H2,1-2H3;2*1H/t17-;;/m1../s1
InChIKeyXNEPAPPMXRJYLI-ZEECNFPPSA-N
MW443.46 g/mol
LogP3.62
Rot. Bonds12

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

3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (PubChem CID 45260928) has the molecular formula C20H40Cl2N2O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.

Molecular Properties

Compound Name3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
PubChem CID45260928
Molecular FormulaC20H40Cl2N2O4
Molecular Weight443.46 g/mol
Exact Mass442.24
IUPAC Name3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@@H](CN)CC(=O)OCCCOC(=O)CC1(CN)CCCCC1.Cl.Cl
InChIInChI=1S/C20H38N2O4.2ClH/c1-16(2)11-17(14-21)12-18(23)25-9-6-10-26-19(24)13-20(15-22)7-4-3-5-8-20;;/h16-17H,3-15,21-22H2,1-2H3;2*1H/t17-;;/m1../s1
InChIKeyXNEPAPPMXRJYLI-ZEECNFPPSA-N
XLogP3.62
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.62
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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Related Compounds

Ethyl 2-[1-(aminomethyl)cyclohexyl]acetate hydrochloride
CID 23446038
[3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 11271382
2-[2-[1-(Aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride
CID 11305269
3-[2-[1-(Aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride
CID 11317005
4-[2-[1-(Aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride
CID 11317350
4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45260883
1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45260901
3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45260947
4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45264665
2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45264683
5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45264731
Hexadecyl 4-(aminomethyl)cyclohexane-1-carboxylate--hydrogen chloride (1/1)
CID 11962702

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The IUPAC name of 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (CID 45260928) is 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.
What is the SMILES notation for 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The canonical SMILES for 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is CC(C)C[C@@H](CN)CC(=O)OCCCOC(=O)CC1(CN)CCCCC1.Cl.Cl.
What is the InChIKey of 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The InChIKey is XNEPAPPMXRJYLI-ZEECNFPPSA-N. The full InChI is InChI=1S/C20H38N2O4.2ClH/c1-16(2)11-17(14-21)12-18(23)25-9-6-10-26-19(24)13-20(15-22)7-4-3-5-8-20;;/h16-17H,3-15,21-22H2,1-2H3;2*1H/t17-;;/m1../s1.
What are the key properties of 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride has a molecular weight of 443.46 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is sourced from PubChem (CID 45260928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).