1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine

C17H25NO3 — CID 115819903

IUPAC1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C17H25NO3/c1-5-9-10-14(18)13-11-15(19-6-2)17(21-8-4)16(12-13)20-7-3/h11-12,14H,6-8,10,18H2,1-4H3
InChIKeyXNXDQAPFPYXZLZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.30
Rot. Bonds8

About 1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine

1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine (PubChem CID 115819903) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine.

Molecular Properties

Compound Name1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine
PubChem CID115819903
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C17H25NO3/c1-5-9-10-14(18)13-11-15(19-6-2)17(21-8-4)16(12-13)20-7-3/h11-12,14H,6-8,10,18H2,1-4H3
InChIKeyXNXDQAPFPYXZLZ-UHFFFAOYSA-N
XLogP3.30
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxyphenyl)pent-3-yn-1-amine
CID 62309982
1-(3,5-dimethylphenyl)pent-3-yn-1-amine
CID 115819144
N-ethyl-1-(3,4,5-triethoxyphenyl)ethanamine
CID 115780806
1-ethoxy-4-hex-4-yn-2-yl-2-methoxybenzene
CID 83938363
3,4,5-triethoxybenzenecarbothioamide
CID 82346489
2-methyl-1-(3,4,5-triethoxyphenyl)butan-1-ol
CID 115823357
3-amino-3-(4-ethoxy-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 170874761
2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83926220
1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine
CID 115819147
(3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260487
1-pyridin-4-ylpent-3-yn-1-amine
CID 62311977
1-pyrimidin-5-ylpent-3-yn-1-amine
CID 102923310

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine?
The IUPAC name of 1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine (CID 115819903) is 1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine.
What is the SMILES notation for 1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine?
The canonical SMILES for 1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine is CC#CCC(N)c1cc(OCC)c(OCC)c(OCC)c1.
What is the InChIKey of 1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine?
The InChIKey is XNXDQAPFPYXZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-9-10-14(18)13-11-15(19-6-2)17(21-8-4)16(12-13)20-7-3/h11-12,14H,6-8,10,18H2,1-4H3.
What are the key properties of 1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine?
1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine has a molecular weight of 291.39 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine is sourced from PubChem (CID 115819903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).