ethyl 4-amino-2,5-dimethylhexanoate

C10H21NO2 — CID 144788111

IUPACethyl 4-amino-2,5-dimethylhexanoate
SMILESCCOC(=O)C(C)CC(N)C(C)C
InChIInChI=1S/C10H21NO2/c1-5-13-10(12)8(4)6-9(11)7(2)3/h7-9H,5-6,11H2,1-4H3
InChIKeyPWKCRJHRLATQFC-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.56
Rot. Bonds5

About ethyl 4-amino-2,5-dimethylhexanoate

ethyl 4-amino-2,5-dimethylhexanoate (PubChem CID 144788111) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is ethyl 4-amino-2,5-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 4-amino-2,5-dimethylhexanoate
PubChem CID144788111
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Nameethyl 4-amino-2,5-dimethylhexanoate
SMILESCCOC(=O)C(C)CC(N)C(C)C
InChIInChI=1S/C10H21NO2/c1-5-13-10(12)8(4)6-9(11)7(2)3/h7-9H,5-6,11H2,1-4H3
InChIKeyPWKCRJHRLATQFC-UHFFFAOYSA-N
XLogP1.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

(s)-3-(Ammoniomethyl)-5-methylhexanoate
CID 25271887
methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 45260929
tert-Butyl (3R)-3-amino-5-methyl-hexanoate
CID 2733825
Ethyl 3-amino-5-methylhexanoate hydrochloride
CID 18321690
propyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 122163590
methyl (3S)-3-amino-5-methylhexanoate hydrochloride
CID 137698660
ethyl (3S)-3-amino-3-cyclopropylpropanoate hydrochloride
CID 137951857
(R)-ethyl 3-amino-3-cyclopropylpropanoate hydrochloride
CID 137951915
(1R,3S)-ethyl 3-aminocyclohexanecarboxylate
CID 12636188
Methyl 3-(aminomethyl)-5-methylhexanoate
CID 65494768
Methyl 3-amino-5-methylhexanoate hydrochloride
CID 71307027
methyl (3R)-3-amino-5-methylhexanoate hydrochloride
CID 137952261

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2,5-dimethylhexanoate?
The IUPAC name of ethyl 4-amino-2,5-dimethylhexanoate (CID 144788111) is ethyl 4-amino-2,5-dimethylhexanoate.
What is the SMILES notation for ethyl 4-amino-2,5-dimethylhexanoate?
The canonical SMILES for ethyl 4-amino-2,5-dimethylhexanoate is CCOC(=O)C(C)CC(N)C(C)C.
What is the InChIKey of ethyl 4-amino-2,5-dimethylhexanoate?
The InChIKey is PWKCRJHRLATQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-5-13-10(12)8(4)6-9(11)7(2)3/h7-9H,5-6,11H2,1-4H3.
What are the key properties of ethyl 4-amino-2,5-dimethylhexanoate?
ethyl 4-amino-2,5-dimethylhexanoate has a molecular weight of 187.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2,5-dimethylhexanoate is sourced from PubChem (CID 144788111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).