N'-[(E)-but-2-en-2-yl]methanediamine

C5H12N2 — CID 134243288

IUPACN'-[(E)-but-2-en-2-yl]methanediamine
SMILESC/C=C(\C)NCN
InChIInChI=1S/C5H12N2/c1-3-5(2)7-4-6/h3,7H,4,6H2,1-2H3/b5-3+
InChIKeyMKRRPQHFXSDYKL-HWKANZROSA-N
MW100.16 g/mol
LogP0.42
Rot. Bonds2

About N'-[(E)-but-2-en-2-yl]methanediamine

N'-[(E)-but-2-en-2-yl]methanediamine (PubChem CID 134243288) has the molecular formula C5H12N2 and a molecular weight of 100.16 g/mol. Its IUPAC name is N'-[(E)-but-2-en-2-yl]methanediamine.

Molecular Properties

Compound NameN'-[(E)-but-2-en-2-yl]methanediamine
PubChem CID134243288
Molecular FormulaC5H12N2
Molecular Weight100.16 g/mol
Exact Mass100.10
IUPAC NameN'-[(E)-but-2-en-2-yl]methanediamine
SMILESC/C=C(\C)NCN
InChIInChI=1S/C5H12N2/c1-3-5(2)7-4-6/h3,7H,4,6H2,1-2H3/b5-3+
InChIKeyMKRRPQHFXSDYKL-HWKANZROSA-N
XLogP0.42
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-but-2-en-2-yl]methanediamine?
The IUPAC name of N'-[(E)-but-2-en-2-yl]methanediamine (CID 134243288) is N'-[(E)-but-2-en-2-yl]methanediamine.
What is the SMILES notation for N'-[(E)-but-2-en-2-yl]methanediamine?
The canonical SMILES for N'-[(E)-but-2-en-2-yl]methanediamine is C/C=C(\C)NCN.
What is the InChIKey of N'-[(E)-but-2-en-2-yl]methanediamine?
The InChIKey is MKRRPQHFXSDYKL-HWKANZROSA-N. The full InChI is InChI=1S/C5H12N2/c1-3-5(2)7-4-6/h3,7H,4,6H2,1-2H3/b5-3+.
What are the key properties of N'-[(E)-but-2-en-2-yl]methanediamine?
N'-[(E)-but-2-en-2-yl]methanediamine has a molecular weight of 100.16 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-but-2-en-2-yl]methanediamine is sourced from PubChem (CID 134243288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).