3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride

C19H40Cl2N2O4 — CID 45260947

IUPAC3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCCCOC(=O)C[C@H](CN)CC(C)C.Cl.Cl
InChIInChI=1S/C19H38N2O4.2ClH/c1-14(2)8-16(12-20)10-18(22)24-6-5-7-25-19(23)11-17(13-21)9-15(3)4;;/h14-17H,5-13,20-21H2,1-4H3;2*1H/t16-,17+;;
InChIKeyYRXPKTBJLDTHNN-VWDRLOGHSA-N
MW431.45 g/mol
LogP3.33
Rot. Bonds14

About 3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride

3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (PubChem CID 45260947) has the molecular formula C19H40Cl2N2O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.

Molecular Properties

Compound Name3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
PubChem CID45260947
Molecular FormulaC19H40Cl2N2O4
Molecular Weight431.45 g/mol
Exact Mass430.24
IUPAC Name3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCCCOC(=O)C[C@H](CN)CC(C)C.Cl.Cl
InChIInChI=1S/C19H38N2O4.2ClH/c1-14(2)8-16(12-20)10-18(22)24-6-5-7-25-19(23)11-17(13-21)9-15(3)4;;/h14-17H,5-13,20-21H2,1-4H3;2*1H/t16-,17+;;
InChIKeyYRXPKTBJLDTHNN-VWDRLOGHSA-N
XLogP3.33
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.33
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

methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 45260929
propyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 122163590
[3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 11271382
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-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45260930
Ethyl 3-(aminomethyl)-5-methylhexanoate
CID 45258001
Ethyl 3-(aminomethyl)hexanoate
CID 53629152
Pregabalin Impurity 67
CID 65494966
Methyl 3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 75105139
2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate
CID 44318999
4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate
CID 44319050

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The IUPAC name of 3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (CID 45260947) is 3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.
What is the SMILES notation for 3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The canonical SMILES for 3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is CC(C)C[C@H](CN)CC(=O)OCCCOC(=O)C[C@H](CN)CC(C)C.Cl.Cl.
What is the InChIKey of 3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The InChIKey is YRXPKTBJLDTHNN-VWDRLOGHSA-N. The full InChI is InChI=1S/C19H38N2O4.2ClH/c1-14(2)8-16(12-20)10-18(22)24-6-5-7-25-19(23)11-17(13-21)9-15(3)4;;/h14-17H,5-13,20-21H2,1-4H3;2*1H/t16-,17+;;.
What are the key properties of 3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride has a molecular weight of 431.45 g/mol, XLogP of 3.33, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is sourced from PubChem (CID 45260947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).