(2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine

C19H22N2 — CID 142803892

IUPAC(2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine
SMILES[H]/N=C(\c1c[nH]c(/C=C(/C=C)C(C)C)c1)c1ccccc1C
InChIInChI=1S/C19H22N2/c1-5-15(13(2)3)10-17-11-16(12-21-17)19(20)18-9-7-6-8-14(18)4/h5-13,20-21H,1H2,2-4H3/b15-10-,20-19+
InChIKeyZNVNGUDAKWFWGI-QDBJPTASSA-N
MW278.40 g/mol
LogP4.96
Rot. Bonds5

About (2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine

(2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine (PubChem CID 142803892) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine.

Molecular Properties

Compound Name(2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine
PubChem CID142803892
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name(2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine
SMILES[H]/N=C(\c1c[nH]c(/C=C(/C=C)C(C)C)c1)c1ccccc1C
InChIInChI=1S/C19H22N2/c1-5-15(13(2)3)10-17-11-16(12-21-17)19(20)18-9-7-6-8-14(18)4/h5-13,20-21H,1H2,2-4H3/b15-10-,20-19+
InChIKeyZNVNGUDAKWFWGI-QDBJPTASSA-N
XLogP4.96
TPSA39.64 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 (2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine?
The IUPAC name of (2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine (CID 142803892) is (2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine.
What is the SMILES notation for (2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine?
The canonical SMILES for (2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine is [H]/N=C(\c1c[nH]c(/C=C(/C=C)C(C)C)c1)c1ccccc1C.
What is the InChIKey of (2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine?
The InChIKey is ZNVNGUDAKWFWGI-QDBJPTASSA-N. The full InChI is InChI=1S/C19H22N2/c1-5-15(13(2)3)10-17-11-16(12-21-17)19(20)18-9-7-6-8-14(18)4/h5-13,20-21H,1H2,2-4H3/b15-10-,20-19+.
What are the key properties of (2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine?
(2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine has a molecular weight of 278.40 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[5-[(1E)-2-propan-2-ylbuta-1,3-dienyl]-1H-pyrrol-3-yl]methanimine is sourced from PubChem (CID 142803892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).