propan-2-yl 3-(aminomethyl)-5-methylhexanoate

C11H23NO2 — CID 65494966

IUPACpropan-2-yl 3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)CC(CN)CC(=O)OC(C)C
InChIInChI=1S/C11H23NO2/c1-8(2)5-10(7-12)6-11(13)14-9(3)4/h8-10H,5-7,12H2,1-4H3
InChIKeyCJCOJSZDSHUKME-UHFFFAOYSA-N
MW201.31 g/mol
LogP1.95
Rot. Bonds6

About propan-2-yl 3-(aminomethyl)-5-methylhexanoate

propan-2-yl 3-(aminomethyl)-5-methylhexanoate (PubChem CID 65494966) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is propan-2-yl 3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(aminomethyl)-5-methylhexanoate
PubChem CID65494966
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Namepropan-2-yl 3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)CC(CN)CC(=O)OC(C)C
InChIInChI=1S/C11H23NO2/c1-8(2)5-10(7-12)6-11(13)14-9(3)4/h8-10H,5-7,12H2,1-4H3
InChIKeyCJCOJSZDSHUKME-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(s)-3-(Ammoniomethyl)-5-methylhexanoate
CID 25271887
3-(Aminomethyl)-5-ethoxyhexanoic acid
CID 21888255
methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 45260929
propyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 122163590
4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]oxybutyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45260930
3-[(3R)-3-(aminomethyl)-5-methylhexanoyl]oxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
CID 45260947
Methyl 3-(aminomethyl)-5-methylhexanoate
CID 65494768
cyclopentyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 122163770
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 122164368
tert-Butyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 65494972
Methyl 3-(aminomethyl)hexanoate
CID 15980040
Isopropyl 6-aminohexanoate
CID 43628492

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of propan-2-yl 3-(aminomethyl)-5-methylhexanoate (CID 65494966) is propan-2-yl 3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for propan-2-yl 3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for propan-2-yl 3-(aminomethyl)-5-methylhexanoate is CC(C)CC(CN)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-(aminomethyl)-5-methylhexanoate?
The InChIKey is CJCOJSZDSHUKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-8(2)5-10(7-12)6-11(13)14-9(3)4/h8-10H,5-7,12H2,1-4H3.
What are the key properties of propan-2-yl 3-(aminomethyl)-5-methylhexanoate?
propan-2-yl 3-(aminomethyl)-5-methylhexanoate has a molecular weight of 201.31 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 65494966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).