[4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate

C20H21NO2 — CID 102173803

IUPAC[4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C#CC(C)(C)NCc2ccccc2)cc1
InChIInChI=1S/C20H21NO2/c1-16(22)23-19-11-9-17(10-12-19)13-14-20(2,3)21-15-18-7-5-4-6-8-18/h4-12,21H,15H2,1-3H3
InChIKeyPKBASGNNHJVEOS-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.53
Rot. Bonds4

About [4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate

[4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate (PubChem CID 102173803) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is [4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate
PubChem CID102173803
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name[4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C#CC(C)(C)NCc2ccccc2)cc1
InChIInChI=1S/C20H21NO2/c1-16(22)23-19-11-9-17(10-12-19)13-14-20(2,3)21-15-18-7-5-4-6-8-18/h4-12,21H,15H2,1-3H3
InChIKeyPKBASGNNHJVEOS-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate?
The IUPAC name of [4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate (CID 102173803) is [4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate.
What is the SMILES notation for [4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate?
The canonical SMILES for [4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate is CC(=O)Oc1ccc(C#CC(C)(C)NCc2ccccc2)cc1.
What is the InChIKey of [4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate?
The InChIKey is PKBASGNNHJVEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-16(22)23-19-11-9-17(10-12-19)13-14-20(2,3)21-15-18-7-5-4-6-8-18/h4-12,21H,15H2,1-3H3.
What are the key properties of [4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate?
[4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate has a molecular weight of 307.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate is sourced from PubChem (CID 102173803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).