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

O-Toluidine
CID 7242
4,4-Diaminodiphenylmethane
CID 7577
Dimethyl-p-toluidine
CID 7471
2,4-Diaminotoluene
CID 7261
p-Toluidine
CID 7813
4-Aminobiphenyl
CID 7102
Benzidine
CID 7111
3,4-Diaminotoluene
CID 10332
2,4-Dimethylaniline
CID 7250
3,4-Dimethylaniline
CID 7248
m-Toluidine
CID 7934
2-Toluidine hydrochloride
CID 12484

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).