2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate

C9H16N2O2 — CID 57176038

IUPAC2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate
SMILESC=CC(N)C=C(C)C(=O)OCCN
InChIInChI=1S/C9H16N2O2/c1-3-8(11)6-7(2)9(12)13-5-4-10/h3,6,8H,1,4-5,10-11H2,2H3
InChIKeyHEKHSHVBQWMMHE-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.05
Rot. Bonds5

About 2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate

2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate (PubChem CID 57176038) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate.

Molecular Properties

Compound Name2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate
PubChem CID57176038
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate
SMILESC=CC(N)C=C(C)C(=O)OCCN
InChIInChI=1S/C9H16N2O2/c1-3-8(11)6-7(2)9(12)13-5-4-10/h3,6,8H,1,4-5,10-11H2,2H3
InChIKeyHEKHSHVBQWMMHE-UHFFFAOYSA-N
XLogP-0.05
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate?
The IUPAC name of 2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate (CID 57176038) is 2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate.
What is the SMILES notation for 2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate?
The canonical SMILES for 2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate is C=CC(N)C=C(C)C(=O)OCCN.
What is the InChIKey of 2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate?
The InChIKey is HEKHSHVBQWMMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-3-8(11)6-7(2)9(12)13-5-4-10/h3,6,8H,1,4-5,10-11H2,2H3.
What are the key properties of 2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate?
2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate has a molecular weight of 184.24 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 4-amino-2-methylhexa-2,5-dienoate is sourced from PubChem (CID 57176038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).