2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

C12H26ClNO2 — CID 122156859

IUPAC2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)COC(=O)C[C@@H](CN)CC(C)C.Cl
InChIInChI=1S/C12H25NO2.ClH/c1-9(2)5-11(7-13)6-12(14)15-8-10(3)4;/h9-11H,5-8,13H2,1-4H3;1H/t11-;/m0./s1
InChIKeyYZLOMCZKXFOKMH-MERQFXBCSA-N
MW251.80 g/mol
LogP2.62
Rot. Bonds7

About 2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 122156859) has the molecular formula C12H26ClNO2 and a molecular weight of 251.80 g/mol. Its IUPAC name is 2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Name2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID122156859
Molecular FormulaC12H26ClNO2
Molecular Weight251.80 g/mol
Exact Mass251.17
IUPAC Name2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)COC(=O)C[C@@H](CN)CC(C)C.Cl
InChIInChI=1S/C12H25NO2.ClH/c1-9(2)5-11(7-13)6-12(14)15-8-10(3)4;/h9-11H,5-8,13H2,1-4H3;1H/t11-;/m0./s1
InChIKeyYZLOMCZKXFOKMH-MERQFXBCSA-N
XLogP2.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 106448050
2-methylpentyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 103284167
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126809418
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368
[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 129372039
4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155511
2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155477
3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155440
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate
CID 104563584
[(1S)-1-cyanoethyl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 125421988

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of 2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 122156859) is 2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for 2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for 2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is CC(C)COC(=O)C[C@@H](CN)CC(C)C.Cl.
What is the InChIKey of 2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is YZLOMCZKXFOKMH-MERQFXBCSA-N. The full InChI is InChI=1S/C12H25NO2.ClH/c1-9(2)5-11(7-13)6-12(14)15-8-10(3)4;/h9-11H,5-8,13H2,1-4H3;1H/t11-;/m0./s1.
What are the key properties of 2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 251.80 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 122156859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).