(1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine

C12H14N2 — CID 156645928

IUPAC(1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine
SMILESC=C/C(=C\N=C)NCc1ccccc1
InChIInChI=1S/C12H14N2/c1-3-12(10-13-2)14-9-11-7-5-4-6-8-11/h3-8,10,14H,1-2,9H2/b12-10+
InChIKeyRTEXWDFWLMWGBR-ZRDIBKRKSA-N
MW186.26 g/mol
LogP2.50
Rot. Bonds5

About (1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine

(1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine (PubChem CID 156645928) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is (1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine
PubChem CID156645928
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name(1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine
SMILESC=C/C(=C\N=C)NCc1ccccc1
InChIInChI=1S/C12H14N2/c1-3-12(10-13-2)14-9-11-7-5-4-6-8-11/h3-8,10,14H,1-2,9H2/b12-10+
InChIKeyRTEXWDFWLMWGBR-ZRDIBKRKSA-N
XLogP2.50
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine?
The IUPAC name of (1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine (CID 156645928) is (1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine.
What is the SMILES notation for (1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine?
The canonical SMILES for (1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine is C=C/C(=C\N=C)NCc1ccccc1.
What is the InChIKey of (1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine?
The InChIKey is RTEXWDFWLMWGBR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H14N2/c1-3-12(10-13-2)14-9-11-7-5-4-6-8-11/h3-8,10,14H,1-2,9H2/b12-10+.
What are the key properties of (1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine?
(1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine has a molecular weight of 186.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine is sourced from PubChem (CID 156645928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).