4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide

C12H13NO3 — CID 170473321

IUPAC4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide
SMILESCOc1cc(C#CCC(N)=O)ccc1CO
InChIInChI=1S/C12H13NO3/c1-16-11-7-9(3-2-4-12(13)15)5-6-10(11)8-14/h5-7,14H,4,8H2,1H3,(H2,13,15)
InChIKeyVBECHMZEMSHMOX-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.41
Rot. Bonds3

About 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide

4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide (PubChem CID 170473321) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide
PubChem CID170473321
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide
SMILESCOc1cc(C#CCC(N)=O)ccc1CO
InChIInChI=1S/C12H13NO3/c1-16-11-7-9(3-2-4-12(13)15)5-6-10(11)8-14/h5-7,14H,4,8H2,1H3,(H2,13,15)
InChIKeyVBECHMZEMSHMOX-UHFFFAOYSA-N
XLogP0.41
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-amino-4-oxobut-1-ynyl)-2-methoxyphenyl]acetic acid
CID 170473910
4-(3,5-dimethoxyphenyl)but-3-ynamide
CID 170473319
4-(4-amino-3-ethylphenyl)but-3-ynamide
CID 170473064
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
4-[4-(methoxymethyl)phenyl]but-3-ynamide
CID 170472949
4-(3-bromo-4-methylphenyl)but-3-ynamide
CID 170474096
methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
CID 170473312
4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide
CID 170472913
4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide
CID 170473438
4-(2-methoxypyrimidin-5-yl)but-3-ynamide
CID 170472712
4-(4-amino-3-bromophenyl)but-3-ynamide
CID 170474119
methyl 4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynoate
CID 170469299

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide?
The IUPAC name of 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide (CID 170473321) is 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide.
What is the SMILES notation for 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide?
The canonical SMILES for 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide is COc1cc(C#CCC(N)=O)ccc1CO.
What is the InChIKey of 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide?
The InChIKey is VBECHMZEMSHMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-11-7-9(3-2-4-12(13)15)5-6-10(11)8-14/h5-7,14H,4,8H2,1H3,(H2,13,15).
What are the key properties of 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide?
4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide has a molecular weight of 219.24 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide is sourced from PubChem (CID 170473321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).