(E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane

C15H22ClNO — CID 144664576

IUPAC(E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane
SMILESCC.Cc1ccc(N(C)CC/C=C(/Cl)C=O)cc1
InChIInChI=1S/C13H16ClNO.C2H6/c1-11-5-7-13(8-6-11)15(2)9-3-4-12(14)10-16;1-2/h4-8,10H,3,9H2,1-2H3;1-2H3/b12-4+;
InChIKeyDZCWLDOLBAMRJK-AQCBZIOHSA-N
MW267.80 g/mol
LogP4.17
Rot. Bonds5

About (E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane

(E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane (PubChem CID 144664576) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is (E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane.

Molecular Properties

Compound Name(E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane
PubChem CID144664576
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name(E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane
SMILESCC.Cc1ccc(N(C)CC/C=C(/Cl)C=O)cc1
InChIInChI=1S/C13H16ClNO.C2H6/c1-11-5-7-13(8-6-11)15(2)9-3-4-12(14)10-16;1-2/h4-8,10H,3,9H2,1-2H3;1-2H3/b12-4+;
InChIKeyDZCWLDOLBAMRJK-AQCBZIOHSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane?
The IUPAC name of (E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane (CID 144664576) is (E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane.
What is the SMILES notation for (E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane?
The canonical SMILES for (E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane is CC.Cc1ccc(N(C)CC/C=C(/Cl)C=O)cc1.
What is the InChIKey of (E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane?
The InChIKey is DZCWLDOLBAMRJK-AQCBZIOHSA-N. The full InChI is InChI=1S/C13H16ClNO.C2H6/c1-11-5-7-13(8-6-11)15(2)9-3-4-12(14)10-16;1-2/h4-8,10H,3,9H2,1-2H3;1-2H3/b12-4+;.
What are the key properties of (E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane?
(E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane has a molecular weight of 267.80 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-5-(N,4-dimethylanilino)pent-2-enal;ethane is sourced from PubChem (CID 144664576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).