1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine

C18H27NO2 — CID 115819147

IUPAC1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine
SMILESCC#CCC(NCCC)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C18H27NO2/c1-5-9-10-16(19-13-6-2)15-11-12-17(20-7-3)18(14-15)21-8-4/h11-12,14,16,19H,6-8,10,13H2,1-4H3
InChIKeyJTAAUAAEKUTINO-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.94
Rot. Bonds9

About 1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine

1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine (PubChem CID 115819147) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine
PubChem CID115819147
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine
SMILESCC#CCC(NCCC)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C18H27NO2/c1-5-9-10-16(19-13-6-2)15-11-12-17(20-7-3)18(14-15)21-8-4/h11-12,14,16,19H,6-8,10,13H2,1-4H3
InChIKeyJTAAUAAEKUTINO-UHFFFAOYSA-N
XLogP3.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine
CID 116660997
1-(3,4-diethoxyphenyl)-N',N'-dimethyl-N-propylethane-1,2-diamine
CID 79095490
1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine
CID 115819640
1-(3,4-diethoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 43496074
1-ethoxy-4-hex-4-yn-2-yl-2-methoxybenzene
CID 83938363
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylpent-3-yn-1-amine
CID 115820026
1-(3-ethoxyphenyl)-N-ethylpent-3-yn-1-amine
CID 62309984
1-(3,4-diethoxyphenyl)-2-(propylamino)propan-1-ol
CID 82315715
4-(3,4-diethoxyphenyl)-N-propylpentan-2-amine
CID 64718995
1-(2,3-dihydro-1-benzofuran-5-yl)-N-propylpent-3-yn-1-amine
CID 115819586
1-(5-bromothiophen-3-yl)-N-propylpent-3-yn-1-amine
CID 105112636
1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine
CID 114330852

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine?
The IUPAC name of 1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine (CID 115819147) is 1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine is CC#CCC(NCCC)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine?
The InChIKey is JTAAUAAEKUTINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-9-10-16(19-13-6-2)15-11-12-17(20-7-3)18(14-15)21-8-4/h11-12,14,16,19H,6-8,10,13H2,1-4H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine?
1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine has a molecular weight of 289.42 g/mol, XLogP of 3.94, 9 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-propylpent-3-yn-1-amine is sourced from PubChem (CID 115819147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).