4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline

C18H18ClN — CID 139761087

IUPAC4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline
SMILESC=CC=C(c1ccc(N(C)C)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN/c1-4-6-18(15-7-5-8-16(19)13-15)14-9-11-17(12-10-14)20(2)3/h4-13H,1H2,2-3H3
InChIKeyQTIBEFXQXXOCHL-UHFFFAOYSA-N
MW283.80 g/mol
LogP5.02
Rot. Bonds4

About 4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline

4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline (PubChem CID 139761087) has the molecular formula C18H18ClN and a molecular weight of 283.80 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline
PubChem CID139761087
Molecular FormulaC18H18ClN
Molecular Weight283.80 g/mol
Exact Mass283.11
IUPAC Name4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline
SMILESC=CC=C(c1ccc(N(C)C)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN/c1-4-6-18(15-7-5-8-16(19)13-15)14-9-11-17(12-10-14)20(2)3/h4-13H,1H2,2-3H3
InChIKeyQTIBEFXQXXOCHL-UHFFFAOYSA-N
XLogP5.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.80
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[1-(1,3,5-triazin-2-yl)buta-1,3-dienyl]aniline
CID 88633846
4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylbuta-1,3-dienyl)phenyl]aniline
CID 173389994
4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
CID 20830984
N,N-dimethyl-4-[(E)-1-phenylprop-1-enyl]aniline
CID 5382979
1-phenylbuta-1,3-dienylbenzene;samarium
CID 173396801
3-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 774312
3-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 16889424
1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene
CID 143764224
3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889854
1-chloro-3-[1-(3-chlorophenyl)ethenyl]benzene
CID 10243768
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(dimethylamino)benzamide
CID 27769378
1-[(E)-but-2-en-2-yl]-3-chlorobenzene
CID 20717800

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline (CID 139761087) is 4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline is C=CC=C(c1ccc(N(C)C)cc1)c1cccc(Cl)c1.
What is the InChIKey of 4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline?
The InChIKey is QTIBEFXQXXOCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN/c1-4-6-18(15-7-5-8-16(19)13-15)14-9-11-17(12-10-14)20(2)3/h4-13H,1H2,2-3H3.
What are the key properties of 4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline?
4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline has a molecular weight of 283.80 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)buta-1,3-dienyl]-N,N-dimethylaniline is sourced from PubChem (CID 139761087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).