ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine

C11H20N2 — CID 143402583

IUPACethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine
SMILESC=CC(/C=N/C)=C(/C=C)NC.CC
InChIInChI=1S/C9H14N2.C2H6/c1-5-8(7-10-3)9(6-2)11-4;1-2/h5-7,11H,1-2H2,3-4H3;1-2H3/b9-8+,10-7+;
InChIKeyNAKPUKPAEHYVRE-OVIXOSBESA-N
MW180.29 g/mol
LogP2.56
Rot. Bonds4

About ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine

ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine (PubChem CID 143402583) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Nameethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine
PubChem CID143402583
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Nameethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine
SMILESC=CC(/C=N/C)=C(/C=C)NC.CC
InChIInChI=1S/C9H14N2.C2H6/c1-5-8(7-10-3)9(6-2)11-4;1-2/h5-7,11H,1-2H2,3-4H3;1-2H3/b9-8+,10-7+;
InChIKeyNAKPUKPAEHYVRE-OVIXOSBESA-N
XLogP2.56
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine?
The IUPAC name of ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine (CID 143402583) is ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine.
What is the SMILES notation for ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine?
The canonical SMILES for ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine is C=CC(/C=N/C)=C(/C=C)NC.CC.
What is the InChIKey of ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine?
The InChIKey is NAKPUKPAEHYVRE-OVIXOSBESA-N. The full InChI is InChI=1S/C9H14N2.C2H6/c1-5-8(7-10-3)9(6-2)11-4;1-2/h5-7,11H,1-2H2,3-4H3;1-2H3/b9-8+,10-7+;.
What are the key properties of ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine?
ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine has a molecular weight of 180.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-N-methyl-4-(methyliminomethyl)hexa-1,3,5-trien-3-amine is sourced from PubChem (CID 143402583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).