N-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine

C11H18N2 — CID 57296669

IUPACN-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine
SMILESC=C=CCNCC=CC/N=C/CC
InChIInChI=1S/C11H18N2/c1-3-5-9-13-11-7-6-10-12-8-4-2/h5-8,13H,1,4,9-11H2,2H3/b7-6?,12-8+
InChIKeyUBAWIZXUGLXCHE-RJCKXXPUSA-N
MW178.28 g/mol
LogP1.95
Rot. Bonds7

About N-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine

N-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine (PubChem CID 57296669) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is N-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine.

Molecular Properties

Compound NameN-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine
PubChem CID57296669
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC NameN-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine
SMILESC=C=CCNCC=CC/N=C/CC
InChIInChI=1S/C11H18N2/c1-3-5-9-13-11-7-6-10-12-8-4-2/h5-8,13H,1,4,9-11H2,2H3/b7-6?,12-8+
InChIKeyUBAWIZXUGLXCHE-RJCKXXPUSA-N
XLogP1.95
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine?
The IUPAC name of N-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine (CID 57296669) is N-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine.
What is the SMILES notation for N-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine?
The canonical SMILES for N-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine is C=C=CCNCC=CC/N=C/CC.
What is the InChIKey of N-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine?
The InChIKey is UBAWIZXUGLXCHE-RJCKXXPUSA-N. The full InChI is InChI=1S/C11H18N2/c1-3-5-9-13-11-7-6-10-12-8-4-2/h5-8,13H,1,4,9-11H2,2H3/b7-6?,12-8+.
What are the key properties of N-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine?
N-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine has a molecular weight of 178.28 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-2,3-dienyl-4-(propylideneamino)but-2-en-1-amine is sourced from PubChem (CID 57296669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).