tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate

C16H23NO2 — CID 170496655

IUPACtert-butyl 4-[4-(methylamino)but-1-enyl]benzoate
SMILESCNCCC=Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)14-10-8-13(9-11-14)7-5-6-12-17-4/h5,7-11,17H,6,12H2,1-4H3
InChIKeyYEKWXTQVRSNNHZ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.26
Rot. Bonds5

About tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate

tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate (PubChem CID 170496655) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(methylamino)but-1-enyl]benzoate
PubChem CID170496655
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 4-[4-(methylamino)but-1-enyl]benzoate
SMILESCNCCC=Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)14-10-8-13(9-11-14)7-5-6-12-17-4/h5,7-11,17H,6,12H2,1-4H3
InChIKeyYEKWXTQVRSNNHZ-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496854
tert-butyl 4-(3-hydroxyprop-1-enyl)benzoate
CID 169454130
tert-butyl 4-(3-bromoprop-1-enyl)benzoate
CID 169476341
tert-butyl 4-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481035
tert-butyl 4-(4-azidobut-1-enyl)benzoate
CID 170486181
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
CID 170797047
6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid
CID 170496678
ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate
CID 170496739
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963
(E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal
CID 170496048
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate?
The IUPAC name of tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate (CID 170496655) is tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate.
What is the SMILES notation for tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate?
The canonical SMILES for tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate is CNCCC=Cc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate?
The InChIKey is YEKWXTQVRSNNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)19-15(18)14-10-8-13(9-11-14)7-5-6-12-17-4/h5,7-11,17H,6,12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate?
tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate has a molecular weight of 261.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate is sourced from PubChem (CID 170496655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).