N-(2-aminoethyl)-N-methylhexa-2,4-dienamide

C9H16N2O — CID 76954139

IUPACN-(2-aminoethyl)-N-methylhexa-2,4-dienamide
SMILESCC=CC=CC(=O)N(C)CCN
InChIInChI=1S/C9H16N2O/c1-3-4-5-6-9(12)11(2)8-7-10/h3-6H,7-8,10H2,1-2H3
InChIKeyTXVIZYFBXWFIRW-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.54
Rot. Bonds4

About N-(2-aminoethyl)-N-methylhexa-2,4-dienamide

N-(2-aminoethyl)-N-methylhexa-2,4-dienamide (PubChem CID 76954139) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-methylhexa-2,4-dienamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-methylhexa-2,4-dienamide
PubChem CID76954139
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC NameN-(2-aminoethyl)-N-methylhexa-2,4-dienamide
SMILESCC=CC=CC(=O)N(C)CCN
InChIInChI=1S/C9H16N2O/c1-3-4-5-6-9(12)11(2)8-7-10/h3-6H,7-8,10H2,1-2H3
InChIKeyTXVIZYFBXWFIRW-UHFFFAOYSA-N
XLogP0.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-methylhexa-2,4-dienamide?
The IUPAC name of N-(2-aminoethyl)-N-methylhexa-2,4-dienamide (CID 76954139) is N-(2-aminoethyl)-N-methylhexa-2,4-dienamide.
What is the SMILES notation for N-(2-aminoethyl)-N-methylhexa-2,4-dienamide?
The canonical SMILES for N-(2-aminoethyl)-N-methylhexa-2,4-dienamide is CC=CC=CC(=O)N(C)CCN.
What is the InChIKey of N-(2-aminoethyl)-N-methylhexa-2,4-dienamide?
The InChIKey is TXVIZYFBXWFIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-4-5-6-9(12)11(2)8-7-10/h3-6H,7-8,10H2,1-2H3.
What are the key properties of N-(2-aminoethyl)-N-methylhexa-2,4-dienamide?
N-(2-aminoethyl)-N-methylhexa-2,4-dienamide has a molecular weight of 168.24 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-methylhexa-2,4-dienamide is sourced from PubChem (CID 76954139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).