3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine

C17H23NO3 — CID 104706850

IUPAC3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCCCC2CCCO2)c(C#CCN)c1
InChIInChI=1S/C17H23NO3/c1-19-16-8-9-17(14(13-16)5-2-10-18)21-12-4-7-15-6-3-11-20-15/h8-9,13,15H,3-4,6-7,10-12,18H2,1H3
InChIKeyVEEAUESIQAOMHW-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.34
Rot. Bonds6

About 3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine

3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine (PubChem CID 104706850) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine
PubChem CID104706850
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCCCC2CCCO2)c(C#CCN)c1
InChIInChI=1S/C17H23NO3/c1-19-16-8-9-17(14(13-16)5-2-10-18)21-12-4-7-15-6-3-11-20-15/h8-9,13,15H,3-4,6-7,10-12,18H2,1H3
InChIKeyVEEAUESIQAOMHW-UHFFFAOYSA-N
XLogP2.34
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 104706417
1-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]-N-methylmethanamine
CID 65158967
3-[2-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 65164533
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926
3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706862
[4-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]methanol
CID 65162887
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane
CID 104706796
(1S)-1-[4-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanol
CID 82001183
3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 104706960
3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 104706985
(NE)-N-[1-[4-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]ethylidene]hydroxylamine
CID 82003088
[5-methoxy-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65163081

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine (CID 104706850) is 3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine is COc1ccc(OCCCC2CCCO2)c(C#CCN)c1.
What is the InChIKey of 3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is VEEAUESIQAOMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-19-16-8-9-17(14(13-16)5-2-10-18)21-12-4-7-15-6-3-11-20-15/h8-9,13,15H,3-4,6-7,10-12,18H2,1H3.
What are the key properties of 3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine?
3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 289.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 104706850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).