ethyl 3-(aminomethyl)-5-methylhexanoate

C10H21NO2 — CID 45258001

IUPACethyl 3-(aminomethyl)-5-methylhexanoate
SMILESCCOC(=O)CC(CN)CC(C)C
InChIInChI=1S/C10H21NO2/c1-4-13-10(12)6-9(7-11)5-8(2)3/h8-9H,4-7,11H2,1-3H3
InChIKeyGQMSFCVXBKBIJO-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.56
Rot. Bonds6

About ethyl 3-(aminomethyl)-5-methylhexanoate

ethyl 3-(aminomethyl)-5-methylhexanoate (PubChem CID 45258001) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-5-methylhexanoate
PubChem CID45258001
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Nameethyl 3-(aminomethyl)-5-methylhexanoate
SMILESCCOC(=O)CC(CN)CC(C)C
InChIInChI=1S/C10H21NO2/c1-4-13-10(12)6-9(7-11)5-8(2)3/h8-9H,4-7,11H2,1-3H3
InChIKeyGQMSFCVXBKBIJO-UHFFFAOYSA-N
XLogP1.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.56
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
(s)-3-(Ammoniomethyl)-5-methylhexanoate
CID 25271887
(3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid
CID 10197908
methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 45260929
(3R,4S)-3-Aminomethyl-4,5-dimethyl-hexanoic acid
CID 11171257
4-Methylpregabalin
CID 9834086
Ethyl 2-(piperidin-3-yl)acetate
CID 2760464
ethyl 2-[(3R)-piperidin-3-yl]acetate
CID 7161133
propyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 122163590
(3S)-5-methyl-3-[(methylazaniumyl)methyl]hexanoate
CID 29984341

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of ethyl 3-(aminomethyl)-5-methylhexanoate (CID 45258001) is ethyl 3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for ethyl 3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for ethyl 3-(aminomethyl)-5-methylhexanoate is CCOC(=O)CC(CN)CC(C)C.
What is the InChIKey of ethyl 3-(aminomethyl)-5-methylhexanoate?
The InChIKey is GQMSFCVXBKBIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-4-13-10(12)6-9(7-11)5-8(2)3/h8-9H,4-7,11H2,1-3H3.
What are the key properties of ethyl 3-(aminomethyl)-5-methylhexanoate?
ethyl 3-(aminomethyl)-5-methylhexanoate has a molecular weight of 187.28 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 45258001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).