N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline

C20H23N — CID 142080482

IUPACN-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline
SMILESC=C(Nc1ccccc1C)/C(=C/C)c1cccc(C)c1C
InChIInChI=1S/C20H23N/c1-6-18(19-12-9-11-14(2)16(19)4)17(5)21-20-13-8-7-10-15(20)3/h6-13,21H,5H2,1-4H3/b18-6-
InChIKeyYXLIUFPIQDRMES-FXBPXSCXSA-N
MW277.41 g/mol
LogP5.64
Rot. Bonds4

About N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline

N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline (PubChem CID 142080482) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline.

Molecular Properties

Compound NameN-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline
PubChem CID142080482
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC NameN-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline
SMILESC=C(Nc1ccccc1C)/C(=C/C)c1cccc(C)c1C
InChIInChI=1S/C20H23N/c1-6-18(19-12-9-11-14(2)16(19)4)17(5)21-20-13-8-7-10-15(20)3/h6-13,21H,5H2,1-4H3/b18-6-
InChIKeyYXLIUFPIQDRMES-FXBPXSCXSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline?
The IUPAC name of N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline (CID 142080482) is N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline.
What is the SMILES notation for N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline?
The canonical SMILES for N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline is C=C(Nc1ccccc1C)/C(=C/C)c1cccc(C)c1C.
What is the InChIKey of N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline?
The InChIKey is YXLIUFPIQDRMES-FXBPXSCXSA-N. The full InChI is InChI=1S/C20H23N/c1-6-18(19-12-9-11-14(2)16(19)4)17(5)21-20-13-8-7-10-15(20)3/h6-13,21H,5H2,1-4H3/b18-6-.
What are the key properties of N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline?
N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline has a molecular weight of 277.41 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-(2,3-dimethylphenyl)penta-1,3-dien-2-yl]-2-methylaniline is sourced from PubChem (CID 142080482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).