N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline

C18H21NO2 — CID 2772097

IUPACN-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccccc1)c1cccc(OC)c1OC
InChIInChI=1S/C18H21NO2/c1-4-9-16(19-14-10-6-5-7-11-14)15-12-8-13-17(20-2)18(15)21-3/h4-8,10-13,16,19H,1,9H2,2-3H3
InChIKeyDTRMJXFQFKQCHY-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.43
Rot. Bonds7

About N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline

N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline (PubChem CID 2772097) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline.

Molecular Properties

Compound NameN-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline
PubChem CID2772097
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccccc1)c1cccc(OC)c1OC
InChIInChI=1S/C18H21NO2/c1-4-9-16(19-14-10-6-5-7-11-14)15-12-8-13-17(20-2)18(15)21-3/h4-8,10-13,16,19H,1,9H2,2-3H3
InChIKeyDTRMJXFQFKQCHY-UHFFFAOYSA-N
XLogP4.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline?
The IUPAC name of N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline (CID 2772097) is N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline.
What is the SMILES notation for N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline?
The canonical SMILES for N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline is C=CCC(Nc1ccccc1)c1cccc(OC)c1OC.
What is the InChIKey of N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline?
The InChIKey is DTRMJXFQFKQCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-4-9-16(19-14-10-6-5-7-11-14)15-12-8-13-17(20-2)18(15)21-3/h4-8,10-13,16,19H,1,9H2,2-3H3.
What are the key properties of N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline?
N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline has a molecular weight of 283.37 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline is sourced from PubChem (CID 2772097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).