2-[(but-2-ynylamino)methyl]-4-methoxyphenol

C12H15NO2 — CID 115908793

IUPAC2-[(but-2-ynylamino)methyl]-4-methoxyphenol
SMILESCC#CCNCc1cc(OC)ccc1O
InChIInChI=1S/C12H15NO2/c1-3-4-7-13-9-10-8-11(15-2)5-6-12(10)14/h5-6,8,13-14H,7,9H2,1-2H3
InChIKeyVGBFLKMGTPSNOL-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.51
Rot. Bonds4

About 2-[(but-2-ynylamino)methyl]-4-methoxyphenol

2-[(but-2-ynylamino)methyl]-4-methoxyphenol (PubChem CID 115908793) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-[(but-2-ynylamino)methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(but-2-ynylamino)methyl]-4-methoxyphenol
PubChem CID115908793
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-[(but-2-ynylamino)methyl]-4-methoxyphenol
SMILESCC#CCNCc1cc(OC)ccc1O
InChIInChI=1S/C12H15NO2/c1-3-4-7-13-9-10-8-11(15-2)5-6-12(10)14/h5-6,8,13-14H,7,9H2,1-2H3
InChIKeyVGBFLKMGTPSNOL-UHFFFAOYSA-N
XLogP1.51
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(but-2-ynylamino)methyl]phenol
CID 115866209
4-methoxy-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]phenol
CID 79353071
4-methoxy-2-[[(1-methylcyclohexyl)methylamino]methyl]phenol
CID 103923735
2-[(2-ethoxyethylamino)methyl]-4-methoxyphenol
CID 43590666
2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol
CID 64929896
4-methoxy-2-[(2-phenylethylamino)methyl]phenol
CID 28615660
2-[[(2,4-difluorophenyl)methylamino]methyl]-4-methoxyphenol
CID 62222408
2-[(dimethylamino)methyl]-4-methoxyphenol
CID 12561113
2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol
CID 115900748
2-[(furan-3-ylmethylamino)methyl]-4-methoxyphenol
CID 115627586
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol
CID 65310161

Frequently Asked Questions

What is the IUPAC name of 2-[(but-2-ynylamino)methyl]-4-methoxyphenol?
The IUPAC name of 2-[(but-2-ynylamino)methyl]-4-methoxyphenol (CID 115908793) is 2-[(but-2-ynylamino)methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(but-2-ynylamino)methyl]-4-methoxyphenol?
The canonical SMILES for 2-[(but-2-ynylamino)methyl]-4-methoxyphenol is CC#CCNCc1cc(OC)ccc1O.
What is the InChIKey of 2-[(but-2-ynylamino)methyl]-4-methoxyphenol?
The InChIKey is VGBFLKMGTPSNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-4-7-13-9-10-8-11(15-2)5-6-12(10)14/h5-6,8,13-14H,7,9H2,1-2H3.
What are the key properties of 2-[(but-2-ynylamino)methyl]-4-methoxyphenol?
2-[(but-2-ynylamino)methyl]-4-methoxyphenol has a molecular weight of 205.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(but-2-ynylamino)methyl]-4-methoxyphenol is sourced from PubChem (CID 115908793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).