4-[4-(methoxymethyl)phenyl]but-3-ynamide

C12H13NO2 — CID 170472949

IUPAC4-[4-(methoxymethyl)phenyl]but-3-ynamide
SMILESCOCc1ccc(C#CCC(N)=O)cc1
InChIInChI=1S/C12H13NO2/c1-15-9-11-7-5-10(6-8-11)3-2-4-12(13)14/h5-8H,4,9H2,1H3,(H2,13,14)
InChIKeyRJKHZIGYFHTCNU-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.06
Rot. Bonds3

About 4-[4-(methoxymethyl)phenyl]but-3-ynamide

4-[4-(methoxymethyl)phenyl]but-3-ynamide (PubChem CID 170472949) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-[4-(methoxymethyl)phenyl]but-3-ynamide.

Molecular Properties

Compound Name4-[4-(methoxymethyl)phenyl]but-3-ynamide
PubChem CID170472949
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-[4-(methoxymethyl)phenyl]but-3-ynamide
SMILESCOCc1ccc(C#CCC(N)=O)cc1
InChIInChI=1S/C12H13NO2/c1-15-9-11-7-5-10(6-8-11)3-2-4-12(13)14/h5-8H,4,9H2,1H3,(H2,13,14)
InChIKeyRJKHZIGYFHTCNU-UHFFFAOYSA-N
XLogP1.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.06
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

4-[4-(cyanomethyl)phenyl]but-3-ynamide
CID 170473077
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
[4-(methoxymethyl)phenyl]methyl carbamate
CID 175563517
4-[4-(4-aminophenoxy)phenyl]but-3-ynamide
CID 170474044
4-(3,5-dimethoxyphenyl)but-3-ynamide
CID 170473319
4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide
CID 170473357
2-[5-(4-amino-4-oxobut-1-ynyl)-2-methoxyphenyl]acetic acid
CID 170473910
4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide
CID 170473321
4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynamide
CID 170473957
methyl 4-[4-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469817

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methoxymethyl)phenyl]but-3-ynamide?
The IUPAC name of 4-[4-(methoxymethyl)phenyl]but-3-ynamide (CID 170472949) is 4-[4-(methoxymethyl)phenyl]but-3-ynamide.
What is the SMILES notation for 4-[4-(methoxymethyl)phenyl]but-3-ynamide?
The canonical SMILES for 4-[4-(methoxymethyl)phenyl]but-3-ynamide is COCc1ccc(C#CCC(N)=O)cc1.
What is the InChIKey of 4-[4-(methoxymethyl)phenyl]but-3-ynamide?
The InChIKey is RJKHZIGYFHTCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-15-9-11-7-5-10(6-8-11)3-2-4-12(13)14/h5-8H,4,9H2,1H3,(H2,13,14).
What are the key properties of 4-[4-(methoxymethyl)phenyl]but-3-ynamide?
4-[4-(methoxymethyl)phenyl]but-3-ynamide has a molecular weight of 203.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethyl)phenyl]but-3-ynamide is sourced from PubChem (CID 170472949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).