(1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine

C5H11N3 — CID 166763683

IUPAC(1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine
SMILESC=C(N)/C(=C\N)NC
InChIInChI=1S/C5H11N3/c1-4(7)5(3-6)8-2/h3,8H,1,6-7H2,2H3/b5-3+
InChIKeyQFJQLJTWOQSSHZ-HWKANZROSA-N
MW113.16 g/mol
LogP-0.52
Rot. Bonds2

About (1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine

(1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine (PubChem CID 166763683) has the molecular formula C5H11N3 and a molecular weight of 113.16 g/mol. Its IUPAC name is (1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine.

Molecular Properties

Compound Name(1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine
PubChem CID166763683
Molecular FormulaC5H11N3
Molecular Weight113.16 g/mol
Exact Mass113.10
IUPAC Name(1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine
SMILESC=C(N)/C(=C\N)NC
InChIInChI=1S/C5H11N3/c1-4(7)5(3-6)8-2/h3,8H,1,6-7H2,2H3/b5-3+
InChIKeyQFJQLJTWOQSSHZ-HWKANZROSA-N
XLogP-0.52
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 5-0.52
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)-2-N-methylbuta-1,3-diene-1,2,3-triamine?
The IUPAC name of (1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine (CID 166763683) is (1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine.
What is the SMILES notation for (1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine?
The canonical SMILES for (1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine is C=C(N)/C(=C\N)NC.
What is the InChIKey of (1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine?
The InChIKey is QFJQLJTWOQSSHZ-HWKANZROSA-N. The full InChI is InChI=1S/C5H11N3/c1-4(7)5(3-6)8-2/h3,8H,1,6-7H2,2H3/b5-3+.
What are the key properties of (1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine?
(1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine has a molecular weight of 113.16 g/mol, XLogP of -0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-N-methylbuta-1,3-diene-1,2,3-triamine is sourced from PubChem (CID 166763683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).