3-methylbutyl 2,6-diaminohexanoate

C11H24N2O2 — CID 142497422

IUPAC3-methylbutyl 2,6-diaminohexanoate
SMILESCC(C)CCOC(=O)C(N)CCCCN
InChIInChI=1S/C11H24N2O2/c1-9(2)6-8-15-11(14)10(13)5-3-4-7-12/h9-10H,3-8,12-13H2,1-2H3
InChIKeyPQWBIKGCPXNPLT-UHFFFAOYSA-N
MW216.32 g/mol
LogP1.03
Rot. Bonds8

About 3-methylbutyl 2,6-diaminohexanoate

3-methylbutyl 2,6-diaminohexanoate (PubChem CID 142497422) has the molecular formula C11H24N2O2 and a molecular weight of 216.32 g/mol. Its IUPAC name is 3-methylbutyl 2,6-diaminohexanoate.

Molecular Properties

Compound Name3-methylbutyl 2,6-diaminohexanoate
PubChem CID142497422
Molecular FormulaC11H24N2O2
Molecular Weight216.32 g/mol
Exact Mass216.18
IUPAC Name3-methylbutyl 2,6-diaminohexanoate
SMILESCC(C)CCOC(=O)C(N)CCCCN
InChIInChI=1S/C11H24N2O2/c1-9(2)6-8-15-11(14)10(13)5-3-4-7-12/h9-10H,3-8,12-13H2,1-2H3
InChIKeyPQWBIKGCPXNPLT-UHFFFAOYSA-N
XLogP1.03
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
2-(2-methoxyethoxy)ethyl 2,6-diaminohexanoate
CID 162501240
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
3-methylbutyl (2S)-2-amino-5-trimethylsilylpentanoate
CID 3041812
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate
CID 175942176
2-(diethylamino)ethyl 2,6-diaminohexanoate
CID 175459866
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2,6-diaminohexanoate?
The IUPAC name of 3-methylbutyl 2,6-diaminohexanoate (CID 142497422) is 3-methylbutyl 2,6-diaminohexanoate.
What is the SMILES notation for 3-methylbutyl 2,6-diaminohexanoate?
The canonical SMILES for 3-methylbutyl 2,6-diaminohexanoate is CC(C)CCOC(=O)C(N)CCCCN.
What is the InChIKey of 3-methylbutyl 2,6-diaminohexanoate?
The InChIKey is PQWBIKGCPXNPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2/c1-9(2)6-8-15-11(14)10(13)5-3-4-7-12/h9-10H,3-8,12-13H2,1-2H3.
What are the key properties of 3-methylbutyl 2,6-diaminohexanoate?
3-methylbutyl 2,6-diaminohexanoate has a molecular weight of 216.32 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2,6-diaminohexanoate is sourced from PubChem (CID 142497422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).