(2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal

C13H22N2O — CID 137450910

IUPAC(2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal
SMILESCC1CCC(N(C)/C=C\C=C(\N)C=O)CC1
InChIInChI=1S/C13H22N2O/c1-11-5-7-13(8-6-11)15(2)9-3-4-12(14)10-16/h3-4,9-11,13H,5-8,14H2,1-2H3/b9-3-,12-4+
InChIKeyOBCRPSDAFXCTJI-OZWHYISQSA-N
MW222.33 g/mol
LogP2.05
Rot. Bonds4

About (2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal

(2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal (PubChem CID 137450910) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal
PubChem CID137450910
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal
SMILESCC1CCC(N(C)/C=C\C=C(\N)C=O)CC1
InChIInChI=1S/C13H22N2O/c1-11-5-7-13(8-6-11)15(2)9-3-4-12(14)10-16/h3-4,9-11,13H,5-8,14H2,1-2H3/b9-3-,12-4+
InChIKeyOBCRPSDAFXCTJI-OZWHYISQSA-N
XLogP2.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal?
The IUPAC name of (2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal (CID 137450910) is (2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal.
What is the SMILES notation for (2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal?
The canonical SMILES for (2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal is CC1CCC(N(C)/C=C\C=C(\N)C=O)CC1.
What is the InChIKey of (2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal?
The InChIKey is OBCRPSDAFXCTJI-OZWHYISQSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11-5-7-13(8-6-11)15(2)9-3-4-12(14)10-16/h3-4,9-11,13H,5-8,14H2,1-2H3/b9-3-,12-4+.
What are the key properties of (2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal?
(2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal has a molecular weight of 222.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-amino-5-[methyl-(4-methylcyclohexyl)amino]penta-2,4-dienal is sourced from PubChem (CID 137450910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).