1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine

C15H21NO2 — CID 171600059

IUPAC1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine
SMILESC=CC=Cc1cc(OC)c(CC(C)N)cc1OC
InChIInChI=1S/C15H21NO2/c1-5-6-7-12-9-15(18-4)13(8-11(2)16)10-14(12)17-3/h5-7,9-11H,1,8,16H2,2-4H3
InChIKeyVYICFTXJOCYKLZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.79
Rot. Bonds6

About 1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine

1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine (PubChem CID 171600059) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine
PubChem CID171600059
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine
SMILESC=CC=Cc1cc(OC)c(CC(C)N)cc1OC
InChIInChI=1S/C15H21NO2/c1-5-6-7-12-9-15(18-4)13(8-11(2)16)10-14(12)17-3/h5-7,9-11H,1,8,16H2,2-4H3
InChIKeyVYICFTXJOCYKLZ-UHFFFAOYSA-N
XLogP2.79
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2,5-dimethoxy-4-[(E)-2-(methoxymethylsulfanyl)ethenyl]phenyl]propan-2-amine
CID 58838530
(2S)-1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine
CID 121489695
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
1-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]propan-2-amine
CID 170143488
(2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine
CID 101190835
N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 171600045
(2R)-1-(4-benzyl-2,5-dimethoxyphenyl)propan-2-amine
CID 69398998
1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
CID 11461761
1-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]propan-2-amine
CID 117355444
1-(4-iodo-2-methoxy-5-methylphenyl)propan-2-amine
CID 167705382
1-[2,5-dimethoxy-4-(2-methylsulfinylethyl)phenyl]propan-2-amine
CID 69398597
1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine
CID 165123589

Frequently Asked Questions

What is the IUPAC name of 1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine?
The IUPAC name of 1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine (CID 171600059) is 1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine is C=CC=Cc1cc(OC)c(CC(C)N)cc1OC.
What is the InChIKey of 1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine?
The InChIKey is VYICFTXJOCYKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-6-7-12-9-15(18-4)13(8-11(2)16)10-14(12)17-3/h5-7,9-11H,1,8,16H2,2-4H3.
What are the key properties of 1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine?
1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine has a molecular weight of 247.34 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine is sourced from PubChem (CID 171600059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).