propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

C11H24ClNO2 — CID 122163590

IUPACpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCCCOC(=O)C[C@@H](CN)CC(C)C.Cl
InChIInChI=1S/C11H23NO2.ClH/c1-4-5-14-11(13)7-10(8-12)6-9(2)3;/h9-10H,4-8,12H2,1-3H3;1H/t10-;/m0./s1
InChIKeyDLFWIKANAZWUHZ-PPHPATTJSA-N
MW237.77 g/mol
LogP2.37
Rot. Bonds7

About propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 122163590) has the molecular formula C11H24ClNO2 and a molecular weight of 237.77 g/mol. Its IUPAC name is propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Namepropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID122163590
Molecular FormulaC11H24ClNO2
Molecular Weight237.77 g/mol
Exact Mass237.15
IUPAC Namepropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCCCOC(=O)C[C@@H](CN)CC(C)C.Cl
InChIInChI=1S/C11H23NO2.ClH/c1-4-5-14-11(13)7-10(8-12)6-9(2)3;/h9-10H,4-8,12H2,1-3H3;1H/t10-;/m0./s1
InChIKeyDLFWIKANAZWUHZ-PPHPATTJSA-N
XLogP2.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride 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

Pregabalin
CID 5486971
3-(Aminomethyl)-5-methylhexanoic acid
CID 4715169
Pregabalin, (R)-
CID 125889
Rac-ethyl (1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylate hydrochloride
CID 13145623
methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 45260929
(s)-3-(Ammoniomethyl)-5-methylhexanoate
CID 25271887
ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate hydrochloride
CID 12636189
Ethyl 3-amino-5-methylhexanoate hydrochloride
CID 18321690
Ethyl 2-(piperidin-3-yl)acetate hydrochloride
CID 44118456
ethyl (1S,3R)-3-aminocyclohexane-1-carboxylate hydrochloride
CID 67858033
2-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxyethyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45260907
4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45260930

Frequently Asked Questions

What is the IUPAC name of propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 122163590) is propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is CCCOC(=O)C[C@@H](CN)CC(C)C.Cl.
What is the InChIKey of propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is DLFWIKANAZWUHZ-PPHPATTJSA-N. The full InChI is InChI=1S/C11H23NO2.ClH/c1-4-5-14-11(13)7-10(8-12)6-9(2)3;/h9-10H,4-8,12H2,1-3H3;1H/t10-;/m0./s1.
What are the key properties of propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 237.77 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 122163590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).