3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine

C16H23NO4 — CID 104564421

IUPAC3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
SMILESCOCCOCCOCCOc1cccc(C#CCN)c1
InChIInChI=1S/C16H23NO4/c1-18-8-9-19-10-11-20-12-13-21-16-6-2-4-15(14-16)5-3-7-17/h2,4,6,14H,7-13,17H2,1H3
InChIKeyRGSDNZBKYVEDJR-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.06
Rot. Bonds10

About 3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine

3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine (PubChem CID 104564421) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
PubChem CID104564421
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
SMILESCOCCOCCOCCOc1cccc(C#CCN)c1
InChIInChI=1S/C16H23NO4/c1-18-8-9-19-10-11-20-12-13-21-16-6-2-4-15(14-16)5-3-7-17/h2,4,6,14H,7-13,17H2,1H3
InChIKeyRGSDNZBKYVEDJR-UHFFFAOYSA-N
XLogP1.06
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 61490516
3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
CID 114210068
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-amine
CID 61492088
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759
3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 63192000
3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine
CID 106728270
3-[3-[2-[2-ethoxyethyl(ethyl)amino]ethoxy]phenyl]prop-2-yn-1-amine
CID 63690863
3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
CID 114334348
1-[2-(2-methoxyethoxy)ethoxy]-3-[2-(4-methylphenoxy)ethoxy]benzene
CID 134579491
1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
CID 54956194
4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
CID 54974912

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine (CID 104564421) is 3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine is COCCOCCOCCOc1cccc(C#CCN)c1.
What is the InChIKey of 3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is RGSDNZBKYVEDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-18-8-9-19-10-11-20-12-13-21-16-6-2-4-15(14-16)5-3-7-17/h2,4,6,14H,7-13,17H2,1H3.
What are the key properties of 3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine?
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 293.36 g/mol, XLogP of 1.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 104564421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).