3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine

C15H21NO2 — CID 54970361

IUPAC3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine
SMILESCCC(C)OCc1ccc(OC)c(C#CCN)c1
InChIInChI=1S/C15H21NO2/c1-4-12(2)18-11-13-7-8-15(17-3)14(10-13)6-5-9-16/h7-8,10,12H,4,9,11,16H2,1-3H3
InChIKeyQHGRFPVDZQRWGI-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.32
Rot. Bonds5

About 3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine

3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine (PubChem CID 54970361) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine
PubChem CID54970361
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine
SMILESCCC(C)OCc1ccc(OC)c(C#CCN)c1
InChIInChI=1S/C15H21NO2/c1-4-12(2)18-11-13-7-8-15(17-3)14(10-13)6-5-9-16/h7-8,10,12H,4,9,11,16H2,1-3H3
InChIKeyQHGRFPVDZQRWGI-UHFFFAOYSA-N
XLogP2.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.32
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

4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol
CID 102983285
3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 54974859
4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile
CID 102981737
4-(butan-2-yloxymethyl)-2-methoxyphenol
CID 11206597
3-(2-butan-2-yloxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801033
3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
CID 102983240
3-[5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxyphenyl]prop-2-yn-1-amine
CID 63691204
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide
CID 61034469
N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009502
3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine
CID 62350590
1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one
CID 80582104

Frequently Asked Questions

What is the IUPAC name of 3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine (CID 54970361) is 3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine is CCC(C)OCc1ccc(OC)c(C#CCN)c1.
What is the InChIKey of 3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine?
The InChIKey is QHGRFPVDZQRWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-12(2)18-11-13-7-8-15(17-3)14(10-13)6-5-9-16/h7-8,10,12H,4,9,11,16H2,1-3H3.
What are the key properties of 3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine?
3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine has a molecular weight of 247.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54970361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).