(E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride

C9H17ClN2O — CID 135223638

IUPAC(E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride
SMILESCCN(CCN)CC/C=C/C(=O)Cl
InChIInChI=1S/C9H17ClN2O/c1-2-12(8-6-11)7-4-3-5-9(10)13/h3,5H,2,4,6-8,11H2,1H3/b5-3+
InChIKeyHZSOLVFHJYUDBA-HWKANZROSA-N
MW204.70 g/mol
LogP0.98
Rot. Bonds7

About (E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride

(E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride (PubChem CID 135223638) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is (E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride.

Molecular Properties

Compound Name(E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride
PubChem CID135223638
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name(E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride
SMILESCCN(CCN)CC/C=C/C(=O)Cl
InChIInChI=1S/C9H17ClN2O/c1-2-12(8-6-11)7-4-3-5-9(10)13/h3,5H,2,4,6-8,11H2,1H3/b5-3+
InChIKeyHZSOLVFHJYUDBA-HWKANZROSA-N
XLogP0.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride?
The IUPAC name of (E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride (CID 135223638) is (E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride.
What is the SMILES notation for (E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride?
The canonical SMILES for (E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride is CCN(CCN)CC/C=C/C(=O)Cl.
What is the InChIKey of (E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride?
The InChIKey is HZSOLVFHJYUDBA-HWKANZROSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-2-12(8-6-11)7-4-3-5-9(10)13/h3,5H,2,4,6-8,11H2,1H3/b5-3+.
What are the key properties of (E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride?
(E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride has a molecular weight of 204.70 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[2-aminoethyl(ethyl)amino]pent-2-enoyl chloride is sourced from PubChem (CID 135223638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).