(E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane

C13H25NO — CID 144642365

IUPAC(E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane
SMILESC/C(C=O)=C\CC1CCC(N)CC1.CC
InChIInChI=1S/C11H19NO.C2H6/c1-9(8-13)2-3-10-4-6-11(12)7-5-10;1-2/h2,8,10-11H,3-7,12H2,1H3;1-2H3/b9-2+;
InChIKeyKYWCWHTVAHKFJM-ZUKRFDGTSA-N
MW211.35 g/mol
LogP3.07
Rot. Bonds3

About (E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane

(E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane (PubChem CID 144642365) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane.

Molecular Properties

Compound Name(E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane
PubChem CID144642365
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane
SMILESC/C(C=O)=C\CC1CCC(N)CC1.CC
InChIInChI=1S/C11H19NO.C2H6/c1-9(8-13)2-3-10-4-6-11(12)7-5-10;1-2/h2,8,10-11H,3-7,12H2,1H3;1-2H3/b9-2+;
InChIKeyKYWCWHTVAHKFJM-ZUKRFDGTSA-N
XLogP3.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane?
The IUPAC name of (E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane (CID 144642365) is (E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane.
What is the SMILES notation for (E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane?
The canonical SMILES for (E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane is C/C(C=O)=C\CC1CCC(N)CC1.CC.
What is the InChIKey of (E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane?
The InChIKey is KYWCWHTVAHKFJM-ZUKRFDGTSA-N. The full InChI is InChI=1S/C11H19NO.C2H6/c1-9(8-13)2-3-10-4-6-11(12)7-5-10;1-2/h2,8,10-11H,3-7,12H2,1H3;1-2H3/b9-2+;.
What are the key properties of (E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane?
(E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane has a molecular weight of 211.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane is sourced from PubChem (CID 144642365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).