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

C19H38Cl2N2O4 — CID 45264683

IUPAC2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@@H](CN)CC(=O)OCCOC(=O)CC1(CN)CCCCC1.Cl.Cl
InChIInChI=1S/C19H36N2O4.2ClH/c1-15(2)10-16(13-20)11-17(22)24-8-9-25-18(23)12-19(14-21)6-4-3-5-7-19;;/h15-16H,3-14,20-21H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyVIIPAJXITLRHNA-GGMCWBHBSA-N
MW429.43 g/mol
LogP3.23
Rot. Bonds11

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

2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (PubChem CID 45264683) has the molecular formula C19H38Cl2N2O4 and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.

Molecular Properties

Compound Name2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
PubChem CID45264683
Molecular FormulaC19H38Cl2N2O4
Molecular Weight429.43 g/mol
Exact Mass428.22
IUPAC Name2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@@H](CN)CC(=O)OCCOC(=O)CC1(CN)CCCCC1.Cl.Cl
InChIInChI=1S/C19H36N2O4.2ClH/c1-15(2)10-16(13-20)11-17(22)24-8-9-25-18(23)12-19(14-21)6-4-3-5-7-19;;/h15-16H,3-14,20-21H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyVIIPAJXITLRHNA-GGMCWBHBSA-N
XLogP3.23
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45260907
3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45260928
4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45264665
5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45264731
2-[2-[1-(Aminomethyl)cyclohexyl]acetyl]oxyethyl 2-[1-(aminomethyl)cyclohexyl]acetate
CID 10248471

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The IUPAC name of 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (CID 45264683) is 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.
What is the SMILES notation for 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The canonical SMILES for 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is CC(C)C[C@@H](CN)CC(=O)OCCOC(=O)CC1(CN)CCCCC1.Cl.Cl.
What is the InChIKey of 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The InChIKey is VIIPAJXITLRHNA-GGMCWBHBSA-N. The full InChI is InChI=1S/C19H36N2O4.2ClH/c1-15(2)10-16(13-20)11-17(22)24-8-9-25-18(23)12-19(14-21)6-4-3-5-7-19;;/h15-16H,3-14,20-21H2,1-2H3;2*1H/t16-;;/m1../s1.
What are the key properties of 2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
2-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride has a molecular weight of 429.43 g/mol, XLogP of 3.23, 11 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 (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is sourced from PubChem (CID 45264683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).