(1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine

C6H13N3 — CID 129262344

IUPAC(1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine
SMILESCNCC(/C=C\N)=C/N
InChIInChI=1S/C6H13N3/c1-9-5-6(4-8)2-3-7/h2-4,9H,5,7-8H2,1H3/b3-2-,6-4+
InChIKeyLGIGKTOPCIDXRK-MGLVMYNNSA-N
MW127.19 g/mol
LogP-0.48
Rot. Bonds3

About (1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine

(1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine (PubChem CID 129262344) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is (1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine
PubChem CID129262344
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name(1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine
SMILESCNCC(/C=C\N)=C/N
InChIInChI=1S/C6H13N3/c1-9-5-6(4-8)2-3-7/h2-4,9H,5,7-8H2,1H3/b3-2-,6-4+
InChIKeyLGIGKTOPCIDXRK-MGLVMYNNSA-N
XLogP-0.48
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine (CID 129262344) is (1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine is CNCC(/C=C\N)=C/N.
What is the InChIKey of (1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine?
The InChIKey is LGIGKTOPCIDXRK-MGLVMYNNSA-N. The full InChI is InChI=1S/C6H13N3/c1-9-5-6(4-8)2-3-7/h2-4,9H,5,7-8H2,1H3/b3-2-,6-4+.
What are the key properties of (1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine?
(1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine has a molecular weight of 127.19 g/mol, XLogP of -0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2-(methylaminomethyl)buta-1,3-diene-1,4-diamine is sourced from PubChem (CID 129262344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).