(E)-N'-methylbut-2-ene-1,4-diamine

C5H12N2 — CID 6441977

IUPAC(E)-N'-methylbut-2-ene-1,4-diamine
SMILESCNC/C=C/CN
InChIInChI=1S/C5H12N2/c1-7-5-3-2-4-6/h2-3,7H,4-6H2,1H3/b3-2+
InChIKeyICJKCSFHXVDPOA-NSCUHMNNSA-N
MW100.16 g/mol
LogP-0.28
Rot. Bonds3

About (E)-N'-methylbut-2-ene-1,4-diamine

(E)-N'-methylbut-2-ene-1,4-diamine (PubChem CID 6441977) has the molecular formula C5H12N2 and a molecular weight of 100.16 g/mol. Its IUPAC name is (E)-N'-methylbut-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N'-methylbut-2-ene-1,4-diamine
PubChem CID6441977
Molecular FormulaC5H12N2
Molecular Weight100.16 g/mol
Exact Mass100.10
IUPAC Name(E)-N'-methylbut-2-ene-1,4-diamine
SMILESCNC/C=C/CN
InChIInChI=1S/C5H12N2/c1-7-5-3-2-4-6/h2-3,7H,4-6H2,1H3/b3-2+
InChIKeyICJKCSFHXVDPOA-NSCUHMNNSA-N
XLogP-0.28
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-methylbut-2-ene-1,4-diamine?
The IUPAC name of (E)-N'-methylbut-2-ene-1,4-diamine (CID 6441977) is (E)-N'-methylbut-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N'-methylbut-2-ene-1,4-diamine?
The canonical SMILES for (E)-N'-methylbut-2-ene-1,4-diamine is CNC/C=C/CN.
What is the InChIKey of (E)-N'-methylbut-2-ene-1,4-diamine?
The InChIKey is ICJKCSFHXVDPOA-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H12N2/c1-7-5-3-2-4-6/h2-3,7H,4-6H2,1H3/b3-2+.
What are the key properties of (E)-N'-methylbut-2-ene-1,4-diamine?
(E)-N'-methylbut-2-ene-1,4-diamine has a molecular weight of 100.16 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-methylbut-2-ene-1,4-diamine is sourced from PubChem (CID 6441977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).