(2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal

C9H16N2O — CID 142300622

IUPAC(2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal
SMILESCN/C(C)=C\C(C)=C(/C=O)CN
InChIInChI=1S/C9H16N2O/c1-7(4-8(2)11-3)9(5-10)6-12/h4,6,11H,5,10H2,1-3H3/b8-4-,9-7-
InChIKeyPTEXNHCHBHTNNJ-CKCLTMHVSA-N
MW168.24 g/mol
LogP0.58
Rot. Bonds4

About (2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal

(2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal (PubChem CID 142300622) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal.

Molecular Properties

Compound Name(2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal
PubChem CID142300622
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal
SMILESCN/C(C)=C\C(C)=C(/C=O)CN
InChIInChI=1S/C9H16N2O/c1-7(4-8(2)11-3)9(5-10)6-12/h4,6,11H,5,10H2,1-3H3/b8-4-,9-7-
InChIKeyPTEXNHCHBHTNNJ-CKCLTMHVSA-N
XLogP0.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
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 (2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal?
The IUPAC name of (2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal (CID 142300622) is (2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal.
What is the SMILES notation for (2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal?
The canonical SMILES for (2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal is CN/C(C)=C\C(C)=C(/C=O)CN.
What is the InChIKey of (2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal?
The InChIKey is PTEXNHCHBHTNNJ-CKCLTMHVSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(4-8(2)11-3)9(5-10)6-12/h4,6,11H,5,10H2,1-3H3/b8-4-,9-7-.
What are the key properties of (2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal?
(2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal has a molecular weight of 168.24 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal is sourced from PubChem (CID 142300622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).