3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine

C17H25NO2 — CID 66227177

IUPAC3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCC(C)(C)CCOCCOc1ccc(C#CCN)cc1
InChIInChI=1S/C17H25NO2/c1-17(2,3)10-12-19-13-14-20-16-8-6-15(7-9-16)5-4-11-18/h6-9H,10-14,18H2,1-3H3
InChIKeyNMBSJIKWASXRQW-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.83
Rot. Bonds6

About 3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine

3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine (PubChem CID 66227177) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine
PubChem CID66227177
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCC(C)(C)CCOCCOc1ccc(C#CCN)cc1
InChIInChI=1S/C17H25NO2/c1-17(2,3)10-12-19-13-14-20-16-8-6-15(7-9-16)5-4-11-18/h6-9H,10-14,18H2,1-3H3
InChIKeyNMBSJIKWASXRQW-UHFFFAOYSA-N
XLogP2.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 82955918
4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 66224702
3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 106203786
3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 65095768
3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
CID 114210068
3-[4-[2-(cyclopentylmethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 66322876
4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile
CID 66233382
3-[4-(4-methylpentoxy)phenyl]prop-2-yn-1-amine
CID 83162144
3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75480678
1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl-methylamino]-2-methylpropan-2-ol
CID 79389368
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
3-[4-(2-cyclobutyloxyethoxy)phenyl]prop-2-yn-1-amine
CID 62140094

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine (CID 66227177) is 3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine is CC(C)(C)CCOCCOc1ccc(C#CCN)cc1.
What is the InChIKey of 3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is NMBSJIKWASXRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2,3)10-12-19-13-14-20-16-8-6-15(7-9-16)5-4-11-18/h6-9H,10-14,18H2,1-3H3.
What are the key properties of 3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine?
3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 275.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 66227177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).