N-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine

C12H21NO — CID 123611771

IUPACN-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine
SMILESC=C(C)/C(=C\N=C(C)C)OCC(C)C
InChIInChI=1S/C12H21NO/c1-9(2)8-14-12(10(3)4)7-13-11(5)6/h7,9H,3,8H2,1-2,4-6H3/b12-7+
InChIKeyFKHCVPQBERPJTH-KPKJPENVSA-N
MW195.31 g/mol
LogP3.56
Rot. Bonds5

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

N-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine (PubChem CID 123611771) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine.

Molecular Properties

Compound NameN-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine
PubChem CID123611771
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine
SMILESC=C(C)/C(=C\N=C(C)C)OCC(C)C
InChIInChI=1S/C12H21NO/c1-9(2)8-14-12(10(3)4)7-13-11(5)6/h7,9H,3,8H2,1-2,4-6H3/b12-7+
InChIKeyFKHCVPQBERPJTH-KPKJPENVSA-N
XLogP3.56
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine?
The IUPAC name of N-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine (CID 123611771) is N-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine.
What is the SMILES notation for N-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine?
The canonical SMILES for N-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine is C=C(C)/C(=C\N=C(C)C)OCC(C)C.
What is the InChIKey of N-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine?
The InChIKey is FKHCVPQBERPJTH-KPKJPENVSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)8-14-12(10(3)4)7-13-11(5)6/h7,9H,3,8H2,1-2,4-6H3/b12-7+.
What are the key properties of N-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine?
N-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine has a molecular weight of 195.31 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-3-methyl-2-(2-methylpropoxy)buta-1,3-dienyl]propan-2-imine is sourced from PubChem (CID 123611771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).