3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine

C17H24N2O2 — CID 104706985

IUPAC3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCCN2CCCCC2)c(C#CCN)c1
InChIInChI=1S/C17H24N2O2/c1-20-16-7-8-17(15(14-16)6-5-9-18)21-13-12-19-10-3-2-4-11-19/h7-8,14H,2-4,9-13,18H2,1H3
InChIKeyKGRAOOVTYBTFOH-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.87
Rot. Bonds5

About 3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine

3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine (PubChem CID 104706985) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
PubChem CID104706985
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCCN2CCCCC2)c(C#CCN)c1
InChIInChI=1S/C17H24N2O2/c1-20-16-7-8-17(15(14-16)6-5-9-18)21-13-12-19-10-3-2-4-11-19/h7-8,14H,2-4,9-13,18H2,1H3
InChIKeyKGRAOOVTYBTFOH-UHFFFAOYSA-N
XLogP1.87
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.87
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-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine
CID 104706668
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926
[5-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methanamine
CID 60879649
3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 83134569
3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012969
3-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 60800600
1-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]propan-2-amine
CID 60905233
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[5-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60878143
[5-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methanamine
CID 82889010
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
4-methoxy-2-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685969

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine (CID 104706985) is 3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine is COc1ccc(OCCN2CCCCC2)c(C#CCN)c1.
What is the InChIKey of 3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is KGRAOOVTYBTFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-20-16-7-8-17(15(14-16)6-5-9-18)21-13-12-19-10-3-2-4-11-19/h7-8,14H,2-4,9-13,18H2,1H3.
What are the key properties of 3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine?
3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 288.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 104706985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).