(3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine

C15H20N2O2 — CID 142886746

IUPAC(3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine
SMILESCNC.[H]/N=C(C=O)/C=C(\C=C)Oc1ccc(C)cc1
InChIInChI=1S/C13H13NO2.C2H7N/c1-3-12(8-11(14)9-15)16-13-6-4-10(2)5-7-13;1-3-2/h3-9,14H,1H2,2H3;3H,1-2H3/b12-8+,14-11-;
InChIKeyMPMBWJJWWDTGCU-WKPINRAWSA-N
MW260.34 g/mol
LogP2.50
Rot. Bonds5

About (3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine

(3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine (PubChem CID 142886746) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine.

Molecular Properties

Compound Name(3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine
PubChem CID142886746
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine
SMILESCNC.[H]/N=C(C=O)/C=C(\C=C)Oc1ccc(C)cc1
InChIInChI=1S/C13H13NO2.C2H7N/c1-3-12(8-11(14)9-15)16-13-6-4-10(2)5-7-13;1-3-2/h3-9,14H,1H2,2H3;3H,1-2H3/b12-8+,14-11-;
InChIKeyMPMBWJJWWDTGCU-WKPINRAWSA-N
XLogP2.50
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine?
The IUPAC name of (3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine (CID 142886746) is (3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine.
What is the SMILES notation for (3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine?
The canonical SMILES for (3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine is CNC.[H]/N=C(C=O)/C=C(\C=C)Oc1ccc(C)cc1.
What is the InChIKey of (3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine?
The InChIKey is MPMBWJJWWDTGCU-WKPINRAWSA-N. The full InChI is InChI=1S/C13H13NO2.C2H7N/c1-3-12(8-11(14)9-15)16-13-6-4-10(2)5-7-13;1-3-2/h3-9,14H,1H2,2H3;3H,1-2H3/b12-8+,14-11-;.
What are the key properties of (3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine?
(3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine has a molecular weight of 260.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine is sourced from PubChem (CID 142886746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).