3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine

C16H23NO2 — CID 102983240

IUPAC3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
SMILESCCCC(C)OCc1cc(C#CCN)ccc1OC
InChIInChI=1S/C16H23NO2/c1-4-6-13(2)19-12-15-11-14(7-5-10-17)8-9-16(15)18-3/h8-9,11,13H,4,6,10,12,17H2,1-3H3
InChIKeyROYNIWRASQBWKD-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.71
Rot. Bonds6

About 3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine

3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine (PubChem CID 102983240) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
PubChem CID102983240
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
SMILESCCCC(C)OCc1cc(C#CCN)ccc1OC
InChIInChI=1S/C16H23NO2/c1-4-6-13(2)19-12-15-11-14(7-5-10-17)8-9-16(15)18-3/h8-9,11,13H,4,6,10,12,17H2,1-3H3
InChIKeyROYNIWRASQBWKD-UHFFFAOYSA-N
XLogP2.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methyl-methylamino]propan-2-ol
CID 62337153
3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
CID 103284677
3-[3-(cyclopentylmethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 66323088
3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine
CID 54970361
3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60802193
3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775
2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol
CID 54969627
3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 54970018
4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol
CID 102983285
4-methoxy-2-[[(2R)-pentan-2-yl]oxymethyl]aniline
CID 125458342
[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]methanamine
CID 102980854
2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile
CID 102981737

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine (CID 102983240) is 3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine is CCCC(C)OCc1cc(C#CCN)ccc1OC.
What is the InChIKey of 3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is ROYNIWRASQBWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-6-13(2)19-12-15-11-14(7-5-10-17)8-9-16(15)18-3/h8-9,11,13H,4,6,10,12,17H2,1-3H3.
What are the key properties of 3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine?
3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 261.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 102983240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).