3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine

C18H27NO — CID 63418926

IUPAC3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine
SMILESCCCCC(CC)COc1ccc(C)cc1C#CCN
InChIInChI=1S/C18H27NO/c1-4-6-8-16(5-2)14-20-18-11-10-15(3)13-17(18)9-7-12-19/h10-11,13,16H,4-6,8,12,14,19H2,1-3H3
InChIKeyVJJGIVMCVYDFLJ-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.90
Rot. Bonds7

About 3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine

3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine (PubChem CID 63418926) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine
PubChem CID63418926
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine
SMILESCCCCC(CC)COc1ccc(C)cc1C#CCN
InChIInChI=1S/C18H27NO/c1-4-6-8-16(5-2)14-20-18-11-10-15(3)13-17(18)9-7-12-19/h10-11,13,16H,4-6,8,12,14,19H2,1-3H3
InChIKeyVJJGIVMCVYDFLJ-UHFFFAOYSA-N
XLogP3.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801193
3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine
CID 60801034
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 60921910
2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
CID 5479081
1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
CID 90285716
3-(2-butan-2-yloxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801033
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
2-(2-ethylhexoxy)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930160
N-[[2-(2-ethylhexoxy)-5-methylphenyl]methyl]ethanamine
CID 63485344
N-ethyl-1-[2-(2-ethylhexoxy)-5-methylphenyl]ethanamine
CID 63499914
2-(2-ethylhexoxy)-5-methylbenzene-1,4-diamine;4-methylaniline
CID 144669349

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine (CID 63418926) is 3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine is CCCCC(CC)COc1ccc(C)cc1C#CCN.
What is the InChIKey of 3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine?
The InChIKey is VJJGIVMCVYDFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-4-6-8-16(5-2)14-20-18-11-10-15(3)13-17(18)9-7-12-19/h10-11,13,16H,4-6,8,12,14,19H2,1-3H3.
What are the key properties of 3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine?
3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine has a molecular weight of 273.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 63418926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).