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

C11H18N2 — CID 123203094

IUPACN-[(1E)-3-methyl-2-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine
SMILESC=C(C)/C(=C\N=C(C)C)N=C(C)C
InChIInChI=1S/C11H18N2/c1-8(2)11(13-10(5)6)7-12-9(3)4/h7H,1H2,2-6H3/b11-7+
InChIKeyJRBDSUZQFLJYIX-YRNVUSSQSA-N
MW178.28 g/mol
LogP3.37
Rot. Bonds3

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

N-[(1E)-3-methyl-2-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine (PubChem CID 123203094) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is N-[(1E)-3-methyl-2-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine.

Molecular Properties

Compound NameN-[(1E)-3-methyl-2-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine
PubChem CID123203094
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC NameN-[(1E)-3-methyl-2-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine
SMILESC=C(C)/C(=C\N=C(C)C)N=C(C)C
InChIInChI=1S/C11H18N2/c1-8(2)11(13-10(5)6)7-12-9(3)4/h7H,1H2,2-6H3/b11-7+
InChIKeyJRBDSUZQFLJYIX-YRNVUSSQSA-N
XLogP3.37
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3Z)-3-[(propan-2-ylideneamino)methylidene]pent-1-en-2-yl]butan-2-imine
CID 123388154
N-[(3E)-4-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]propan-2-imine
CID 123400810
N-[(1E)-2-(ethylideneamino)-3-methylbuta-1,3-dienyl]propan-2-imine
CID 123590724
N-[(1Z)-3-methylbuta-1,3-dienyl]propan-2-imine
CID 123669957
N-[(1E)-3-(ethylideneamino)-2-methylbuta-1,3-dienyl]ethanimine
CID 123815893
N-ethyl-N'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diimine
CID 124032398
N-[(Z)-3,3-dimethyl-2-(methylideneamino)but-1-enyl]propan-2-imine
CID 126590615
N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine
CID 139385918
(3E)-4-(but-3-en-2-ylideneamino)-N,N,3-trimethylbuta-1,3-dien-2-amine
CID 139522229
ethane;N-[(Z)-2-methylbut-1-enyl]propan-2-imine
CID 141915173
N-(3-methylbuta-1,3-dien-2-yl)propan-2-imine
CID 141960459
N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]propan-2-imine
CID 142311026

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-3-methyl-2-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine?
The IUPAC name of N-[(1E)-3-methyl-2-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine (CID 123203094) is N-[(1E)-3-methyl-2-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine.
What is the SMILES notation for N-[(1E)-3-methyl-2-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine?
The canonical SMILES for N-[(1E)-3-methyl-2-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine is C=C(C)/C(=C\N=C(C)C)N=C(C)C.
What is the InChIKey of N-[(1E)-3-methyl-2-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine?
The InChIKey is JRBDSUZQFLJYIX-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H18N2/c1-8(2)11(13-10(5)6)7-12-9(3)4/h7H,1H2,2-6H3/b11-7+.
What are the key properties of N-[(1E)-3-methyl-2-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine?
N-[(1E)-3-methyl-2-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine has a molecular weight of 178.28 g/mol, XLogP of 3.37, 3 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-(propan-2-ylideneamino)buta-1,3-dienyl]propan-2-imine is sourced from PubChem (CID 123203094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).