tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate

C15H20N2O3 — CID 59613883

IUPACtert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#CCOc1ccc(N)cc1
InChIInChI=1S/C15H20N2O3/c1-15(2,3)20-14(18)17-10-4-5-11-19-13-8-6-12(16)7-9-13/h6-9H,10-11,16H2,1-3H3,(H,17,18)
InChIKeyVXDBMUFGJXGKLF-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate

tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate (PubChem CID 59613883) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate
PubChem CID59613883
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nametert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#CCOc1ccc(N)cc1
InChIInChI=1S/C15H20N2O3/c1-15(2,3)20-14(18)17-10-4-5-11-19-13-8-6-12(16)7-9-13/h6-9H,10-11,16H2,1-3H3,(H,17,18)
InChIKeyVXDBMUFGJXGKLF-UHFFFAOYSA-N
XLogP2.18
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate
CID 160781201
tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 118260243
tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate
CID 115628902
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
tert-butyl N-(4-aminobut-2-ynyl)carbamate;hydrochloride
CID 178189908
2-(4-aminophenoxy)ethyl N-tert-butylcarbamate
CID 174910550
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate (CID 59613883) is tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#CCOc1ccc(N)cc1.
What is the InChIKey of tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate?
The InChIKey is VXDBMUFGJXGKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(2,3)20-14(18)17-10-4-5-11-19-13-8-6-12(16)7-9-13/h6-9H,10-11,16H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate?
tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate has a molecular weight of 276.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate is sourced from PubChem (CID 59613883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).