(1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine

C8H15N3 — CID 166003787

IUPAC(1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine
SMILESC=C/C(N)=C\NC1CN(C)C1
InChIInChI=1S/C8H15N3/c1-3-7(9)4-10-8-5-11(2)6-8/h3-4,8,10H,1,5-6,9H2,2H3/b7-4+
InChIKeyMPKGJNAAMNDBEW-QPJJXVBHSA-N
MW153.23 g/mol
LogP-0.12
Rot. Bonds3

About (1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine

(1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine (PubChem CID 166003787) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is (1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name(1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine
PubChem CID166003787
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name(1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine
SMILESC=C/C(N)=C\NC1CN(C)C1
InChIInChI=1S/C8H15N3/c1-3-7(9)4-10-8-5-11(2)6-8/h3-4,8,10H,1,5-6,9H2,2H3/b7-4+
InChIKeyMPKGJNAAMNDBEW-QPJJXVBHSA-N
XLogP-0.12
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
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)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine?
The IUPAC name of (1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine (CID 166003787) is (1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine.
What is the SMILES notation for (1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine?
The canonical SMILES for (1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine is C=C/C(N)=C\NC1CN(C)C1.
What is the InChIKey of (1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine?
The InChIKey is MPKGJNAAMNDBEW-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H15N3/c1-3-7(9)4-10-8-5-11(2)6-8/h3-4,8,10H,1,5-6,9H2,2H3/b7-4+.
What are the key properties of (1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine?
(1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine has a molecular weight of 153.23 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-N-(1-methylazetidin-3-yl)buta-1,3-diene-1,2-diamine is sourced from PubChem (CID 166003787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).