N-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine

C11H20N2 — CID 118457805

IUPACN-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine
SMILESC=C/C=C/N(N=C(C)C)C(C)(C)C
InChIInChI=1S/C11H20N2/c1-7-8-9-13(11(4,5)6)12-10(2)3/h7-9H,1H2,2-6H3/b9-8+
InChIKeyTXLXUMFDFZOMAT-CMDGGOBGSA-N
MW180.29 g/mol
LogP3.18
Rot. Bonds3

About N-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine

N-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine (PubChem CID 118457805) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine
PubChem CID118457805
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC NameN-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine
SMILESC=C/C=C/N(N=C(C)C)C(C)(C)C
InChIInChI=1S/C11H20N2/c1-7-8-9-13(11(4,5)6)12-10(2)3/h7-9H,1H2,2-6H3/b9-8+
InChIKeyTXLXUMFDFZOMAT-CMDGGOBGSA-N
XLogP3.18
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine (CID 118457805) is N-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine is C=C/C=C/N(N=C(C)C)C(C)(C)C.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine?
The InChIKey is TXLXUMFDFZOMAT-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H20N2/c1-7-8-9-13(11(4,5)6)12-10(2)3/h7-9H,1H2,2-6H3/b9-8+.
What are the key properties of N-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine?
N-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine has a molecular weight of 180.29 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-buta-1,3-dienyl]-2-methyl-N-(propan-2-ylideneamino)propan-2-amine is sourced from PubChem (CID 118457805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).