methyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride

C9H20ClNO2 — CID 75105139

IUPACmethyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCOC(=O)CC(CN)CC(C)C.Cl
InChIInChI=1S/C9H19NO2.ClH/c1-7(2)4-8(6-10)5-9(11)12-3;/h7-8H,4-6,10H2,1-3H3;1H
InChIKeyNQNJFRLJTFCGSL-UHFFFAOYSA-N
MW209.72 g/mol
LogP1.59
Rot. Bonds5

About methyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride

methyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 75105139) has the molecular formula C9H20ClNO2 and a molecular weight of 209.72 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID75105139
Molecular FormulaC9H20ClNO2
Molecular Weight209.72 g/mol
Exact Mass209.12
IUPAC Namemethyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCOC(=O)CC(CN)CC(C)C.Cl
InChIInChI=1S/C9H19NO2.ClH/c1-7(2)4-8(6-10)5-9(11)12-3;/h7-8H,4-6,10H2,1-3H3;1H
InChIKeyNQNJFRLJTFCGSL-UHFFFAOYSA-N
XLogP1.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pregabalin
CID 5486971
3-(Aminomethyl)-5-methylhexanoic acid
CID 4715169
Pregabalin, (R)-
CID 125889
Hexanoic acid, 3-(aminomethyl)-4,5-dimethyl-, (3R,4R)-
CID 10197908
3-(Aminomethyl)-4-ethylhexanoic acid
CID 11195163
(3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid
CID 11367270
methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 45260929
(s)-3-(Ammoniomethyl)-5-methylhexanoate
CID 25271887
rel-(3S)-3-[(1R)-1-Aminoethyl]-5-methylhexanoic acid
CID 11816144
(3R,4S)-3-Aminomethyl-4,5-dimethyl-hexanoic acid
CID 11171257
4-Methylpregabalin
CID 9834086
3-(Aminomethyl)-5,5-dimethylhexanoic acid
CID 44313488

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of methyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 75105139) is methyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for methyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for methyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride is COC(=O)CC(CN)CC(C)C.Cl.
What is the InChIKey of methyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is NQNJFRLJTFCGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2.ClH/c1-7(2)4-8(6-10)5-9(11)12-3;/h7-8H,4-6,10H2,1-3H3;1H.
What are the key properties of methyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride?
methyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 209.72 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 75105139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).