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

C11H25NO2 — CID 168947065

IUPACethane;methyl 3-(aminomethyl)-5-methylhexanoate
SMILESCC.COC(=O)CC(CN)CC(C)C
InChIInChI=1S/C9H19NO2.C2H6/c1-7(2)4-8(6-10)5-9(11)12-3;1-2/h7-8H,4-6,10H2,1-3H3;1-2H3
InChIKeyKPTPAOQUWXPLQZ-UHFFFAOYSA-N
MW203.33 g/mol
LogP2.20
Rot. Bonds5

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

ethane;methyl 3-(aminomethyl)-5-methylhexanoate (PubChem CID 168947065) has the molecular formula C11H25NO2 and a molecular weight of 203.33 g/mol. Its IUPAC name is ethane;methyl 3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Nameethane;methyl 3-(aminomethyl)-5-methylhexanoate
PubChem CID168947065
Molecular FormulaC11H25NO2
Molecular Weight203.33 g/mol
Exact Mass203.19
IUPAC Nameethane;methyl 3-(aminomethyl)-5-methylhexanoate
SMILESCC.COC(=O)CC(CN)CC(C)C
InChIInChI=1S/C9H19NO2.C2H6/c1-7(2)4-8(6-10)5-9(11)12-3;1-2/h7-8H,4-6,10H2,1-3H3;1-2H3
InChIKeyKPTPAOQUWXPLQZ-UHFFFAOYSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 52.20
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
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
rel-(3S)-3-[(1R)-1-Aminoethyl]-5-methylhexanoic acid
CID 11816144
(3R,4S)-3-Aminomethyl-4,5-dimethyl-hexanoic acid
CID 11171257
3-(Aminomethyl)-3-ethyl-5-methylhexanoic acid
CID 11332915
3-(Aminomethyl)-5-ethylheptanoic acid
CID 11390456

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of ethane;methyl 3-(aminomethyl)-5-methylhexanoate (CID 168947065) is ethane;methyl 3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for ethane;methyl 3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for ethane;methyl 3-(aminomethyl)-5-methylhexanoate is CC.COC(=O)CC(CN)CC(C)C.
What is the InChIKey of ethane;methyl 3-(aminomethyl)-5-methylhexanoate?
The InChIKey is KPTPAOQUWXPLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2.C2H6/c1-7(2)4-8(6-10)5-9(11)12-3;1-2/h7-8H,4-6,10H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-(aminomethyl)-5-methylhexanoate?
ethane;methyl 3-(aminomethyl)-5-methylhexanoate has a molecular weight of 203.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 168947065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).