3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine

C16H21NO2 — CID 104706862

IUPAC3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCC2CCCC2)c(C#CCN)c1
InChIInChI=1S/C16H21NO2/c1-18-15-8-9-16(14(11-15)7-4-10-17)19-12-13-5-2-3-6-13/h8-9,11,13H,2-3,5-6,10,12,17H2,1H3
InChIKeyQKAGGFJVLRBCMY-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.57
Rot. Bonds4

About 3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine

3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine (PubChem CID 104706862) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
PubChem CID104706862
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCC2CCCC2)c(C#CCN)c1
InChIInChI=1S/C16H21NO2/c1-18-15-8-9-16(14(11-15)7-4-10-17)19-12-13-5-2-3-6-13/h8-9,11,13H,2-3,5-6,10,12,17H2,1H3
InChIKeyQKAGGFJVLRBCMY-UHFFFAOYSA-N
XLogP2.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.57
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

3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 104706960
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926
3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706920
2-[2-(cyclopentylmethoxy)-5-methoxyphenyl]ethanamine
CID 61343767
3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine
CID 104706850
3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 104706985
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane
CID 104706796
3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706915
3-[5-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 104706417
4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 61342842
3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012969
3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325530

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine (CID 104706862) is 3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine is COc1ccc(OCC2CCCC2)c(C#CCN)c1.
What is the InChIKey of 3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine?
The InChIKey is QKAGGFJVLRBCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-18-15-8-9-16(14(11-15)7-4-10-17)19-12-13-5-2-3-6-13/h8-9,11,13H,2-3,5-6,10,12,17H2,1H3.
What are the key properties of 3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine?
3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 104706862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).