4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline

C11H14N2 — CID 155187511

IUPAC4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline
SMILESC=C(/C=C/c1ccc(N)cc1)NC
InChIInChI=1S/C11H14N2/c1-9(13-2)3-4-10-5-7-11(12)8-6-10/h3-8,13H,1,12H2,2H3/b4-3+
InChIKeyQMBJVVSYLYYARQ-ONEGZZNKSA-N
MW174.25 g/mol
LogP2.02
Rot. Bonds3

About 4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline

4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline (PubChem CID 155187511) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline.

Molecular Properties

Compound Name4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline
PubChem CID155187511
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline
SMILESC=C(/C=C/c1ccc(N)cc1)NC
InChIInChI=1S/C11H14N2/c1-9(13-2)3-4-10-5-7-11(12)8-6-10/h3-8,13H,1,12H2,2H3/b4-3+
InChIKeyQMBJVVSYLYYARQ-ONEGZZNKSA-N
XLogP2.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(methylamino)ethenyl]aniline
CID 89079211
(E)-3-(4-aminophenyl)prop-2-enehydrazide
CID 79006134
4-[(1E,3E)-4-[4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]phenyl]buta-1,3-dienyl]aniline
CID 18428969
4-[(Z)-2-(4-aminophenyl)ethenyl]phenol
CID 25021233
4-[2-(4-aminophenyl)ethenyl]aniline;ethanamine
CID 73474151
4-[(E)-prop-1-enyl]aniline;hydrochloride
CID 119031382
[4-[(E)-3-(4-aminophenyl)prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate
CID 58870921
4-penta-1,4-dienylaniline
CID 67805636
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-N-methylpyrrolidine-2-carboxamide
CID 115343409
methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
CID 115343095
(E)-3-(4-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 107218565
4-buta-1,3-dienylaniline
CID 59878075

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline?
The IUPAC name of 4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline (CID 155187511) is 4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline.
What is the SMILES notation for 4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline?
The canonical SMILES for 4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline is C=C(/C=C/c1ccc(N)cc1)NC.
What is the InChIKey of 4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline?
The InChIKey is QMBJVVSYLYYARQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14N2/c1-9(13-2)3-4-10-5-7-11(12)8-6-10/h3-8,13H,1,12H2,2H3/b4-3+.
What are the key properties of 4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline?
4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline has a molecular weight of 174.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-3-(methylamino)buta-1,3-dienyl]aniline is sourced from PubChem (CID 155187511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).