ethyl 6-(methylamino)hexanoate

C9H19NO2 — CID 15881001

IUPACethyl 6-(methylamino)hexanoate
SMILESCCOC(=O)CCCCCNC
InChIInChI=1S/C9H19NO2/c1-3-12-9(11)7-5-4-6-8-10-2/h10H,3-8H2,1-2H3
InChIKeyASRGBYKUXOPYAJ-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.33
Rot. Bonds7

About ethyl 6-(methylamino)hexanoate

ethyl 6-(methylamino)hexanoate (PubChem CID 15881001) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is ethyl 6-(methylamino)hexanoate.

Molecular Properties

Compound Nameethyl 6-(methylamino)hexanoate
PubChem CID15881001
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameethyl 6-(methylamino)hexanoate
SMILESCCOC(=O)CCCCCNC
InChIInChI=1S/C9H19NO2/c1-3-12-9(11)7-5-4-6-8-10-2/h10H,3-8H2,1-2H3
InChIKeyASRGBYKUXOPYAJ-UHFFFAOYSA-N
XLogP1.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-aminohexanoate
CID 406972
Hexanoic acid, 6-(acetylamino)-, ethyl ester
CID 15881002
Ethyl 6-aminohexanoate hydrochloride
CID 458476
epsilon-Aminocaproic acid hexyl ester
CID 3081943
Heptanoic acid, 7-amino-, ethyl ester
CID 12777410
Ethyl 6-(methylamino)hexanoate hydrochloride
CID 87871170
Octyl 6-aminocaproate
CID 177762
6-Methoxycarbonylaminohexanoic acid methyl ester
CID 11356158
Ethyl 6-[(ethoxycarbonyl)amino]hexanoate
CID 12348060
Tert-butyl 6-(methylamino)hexanoate hydrochloride
CID 165890393
Butyl 7-aminoheptanoate
CID 20502898
Isopropyl 6-aminohexanoate
CID 43628492

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(methylamino)hexanoate?
The IUPAC name of ethyl 6-(methylamino)hexanoate (CID 15881001) is ethyl 6-(methylamino)hexanoate.
What is the SMILES notation for ethyl 6-(methylamino)hexanoate?
The canonical SMILES for ethyl 6-(methylamino)hexanoate is CCOC(=O)CCCCCNC.
What is the InChIKey of ethyl 6-(methylamino)hexanoate?
The InChIKey is ASRGBYKUXOPYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-12-9(11)7-5-4-6-8-10-2/h10H,3-8H2,1-2H3.
What are the key properties of ethyl 6-(methylamino)hexanoate?
ethyl 6-(methylamino)hexanoate has a molecular weight of 173.26 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(methylamino)hexanoate is sourced from PubChem (CID 15881001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).