3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine

C16H23NO2 — CID 106448592

IUPAC3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
SMILESCC(C)COCCOCc1ccccc1C#CCN
InChIInChI=1S/C16H23NO2/c1-14(2)12-18-10-11-19-13-16-7-4-3-6-15(16)8-5-9-17/h3-4,6-7,14H,9-13,17H2,1-2H3
InChIKeyWSQDDATZTDHJER-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.19
Rot. Bonds7

About 3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine

3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine (PubChem CID 106448592) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
PubChem CID106448592
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
SMILESCC(C)COCCOCc1ccccc1C#CCN
InChIInChI=1S/C16H23NO2/c1-14(2)12-18-10-11-19-13-16-7-4-3-6-15(16)8-5-9-17/h3-4,6-7,14H,9-13,17H2,1-2H3
InChIKeyWSQDDATZTDHJER-UHFFFAOYSA-N
XLogP2.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.19
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-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
CID 106448614
3-[2-(3-methoxypropoxymethyl)phenyl]prop-2-yn-1-amine
CID 54970255
3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine
CID 114157743
3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 106448594
3-[2-(2-propan-2-yloxyethoxymethyl)phenyl]prop-2-yn-1-ol
CID 54974909
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethylpropan-1-amine
CID 54969275
2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile
CID 107115263
3-[5-fluoro-2-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine
CID 54970107
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropanamide
CID 54966873
3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 107754436
3-[2-(2-methylpropoxy)ethoxymethyl]pyridine-2-carbonitrile
CID 106447603
2-[2-(2-methylpropoxymethyl)phenyl]ethanamine
CID 115464547

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine (CID 106448592) is 3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine is CC(C)COCCOCc1ccccc1C#CCN.
What is the InChIKey of 3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is WSQDDATZTDHJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-14(2)12-18-10-11-19-13-16-7-4-3-6-15(16)8-5-9-17/h3-4,6-7,14H,9-13,17H2,1-2H3.
What are the key properties of 3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine?
3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 261.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 106448592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).