4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline

C19H21NO — CID 118966147

IUPAC4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline
SMILESC=CC=COC(c1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H21NO/c1-4-5-15-21-19(16-9-7-6-8-10-16)17-11-13-18(14-12-17)20(2)3/h4-15,19H,1H2,2-3H3
InChIKeyYYSHVBBYGTXVBM-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.56
Rot. Bonds6

About 4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline

4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline (PubChem CID 118966147) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline
PubChem CID118966147
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline
SMILESC=CC=COC(c1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H21NO/c1-4-5-15-21-19(16-9-7-6-8-10-16)17-11-13-18(14-12-17)20(2)3/h4-15,19H,1H2,2-3H3
InChIKeyYYSHVBBYGTXVBM-UHFFFAOYSA-N
XLogP4.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[buta-1,3-dienoxy(phenyl)methyl]benzene
CID 118966153
4-[[[4-(dimethylamino)phenyl]-phenylmethoxy]-phenylmethyl]-N,N-dimethylaniline
CID 102127317
[ethenoxy(phenyl)methyl]benzene
CID 11401563
4-[(2-ethenylphenyl)-phenylmethyl]-N,N-dimethylaniline
CID 150187096
(2E)-1-[4-(dimethylamino)phenyl]penta-2,4-dien-1-ol;perchloric acid
CID 19853495
N,N-dimethyl-4-[methylamino(phenyl)methyl]aniline
CID 115970393
4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline
CID 138551235
N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline
CID 164669352
N,N-dimethylaniline
CID 70392672
2-[4-(dimethylamino)phenyl]-3-phenylbutanenitrile
CID 82140216
[(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate
CID 132500055
4-[[4-(dimethylamino)phenyl]-(3-ethenylphenyl)methyl]-N,N-dimethylaniline
CID 70462536

Frequently Asked Questions

What is the IUPAC name of 4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline (CID 118966147) is 4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline is C=CC=COC(c1ccccc1)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline?
The InChIKey is YYSHVBBYGTXVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-4-5-15-21-19(16-9-7-6-8-10-16)17-11-13-18(14-12-17)20(2)3/h4-15,19H,1H2,2-3H3.
What are the key properties of 4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline?
4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline has a molecular weight of 279.38 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 118966147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).