1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine

C17H27NO2 — CID 116660997

IUPAC1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H27NO2/c1-5-9-15(18-12-6-2)14-10-11-16(19-7-3)17(13-14)20-8-4/h5,10-11,13,15,18H,1,6-9,12H2,2-4H3
InChIKeyJRDRMTSJORHRGW-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.10
Rot. Bonds10

About 1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine

1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine (PubChem CID 116660997) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine
PubChem CID116660997
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H27NO2/c1-5-9-15(18-12-6-2)14-10-11-16(19-7-3)17(13-14)20-8-4/h5,10-11,13,15,18H,1,6-9,12H2,2-4H3
InChIKeyJRDRMTSJORHRGW-UHFFFAOYSA-N
XLogP4.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine
CID 115819147
1-(3,4-diethoxyphenyl)-N',N'-dimethyl-N-propylethane-1,2-diamine
CID 79095490
2-[2-[1-(4-ethoxy-3-methoxyphenyl)but-3-enylamino]ethoxy]ethanol
CID 4712392
1-(3,4-diethoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 43496074
1-(2-methyl-4-pyridinyl)-N-propylbut-3-en-1-amine
CID 106754991
1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine
CID 115814812
1-(2,3-dihydro-1H-inden-5-yl)-N-propylbut-3-en-1-amine
CID 115814837
1-(3,4-diethoxyphenyl)-2-(propylamino)propan-1-ol
CID 82315715
4-(3,4-diethoxyphenyl)-N-propylpentan-2-amine
CID 64718995
1-(3,4-diethoxyphenyl)hex-5-enylhydrazine
CID 105311210
1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine
CID 115814659
1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine
CID 115815027

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine (CID 116660997) is 1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine is C=CCC(NCCC)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine?
The InChIKey is JRDRMTSJORHRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-9-15(18-12-6-2)14-10-11-16(19-7-3)17(13-14)20-8-4/h5,10-11,13,15,18H,1,6-9,12H2,2-4H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine?
1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine has a molecular weight of 277.41 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 116660997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).