tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate

C16H22N2O2 — CID 90552009

IUPACtert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
SMILESCN(C)c1ccc(C#CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)17-12-6-7-13-8-10-14(11-9-13)18(4)5/h8-11H,12H2,1-5H3,(H,17,19)
InChIKeyUWUBIGRZVLIYFS-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate

tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate (PubChem CID 90552009) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
PubChem CID90552009
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nametert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
SMILESCN(C)c1ccc(C#CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)17-12-6-7-13-8-10-14(11-9-13)18(4)5/h8-11H,12H2,1-5H3,(H,17,19)
InChIKeyUWUBIGRZVLIYFS-UHFFFAOYSA-N
XLogP2.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554279
tert-butyl N-[2-[4-(dimethylamino)anilino]ethyl]carbamate
CID 115743334
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90551779
2-(4-chlorophenoxy)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-methylpropanamide
CID 90551885
tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
CID 11687791
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
CID 90551871
methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2,2-diphenylacetamide
CID 90551907
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]cyclopentanecarboxamide
CID 90551805
tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate (CID 90552009) is tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate is CN(C)c1ccc(C#CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate?
The InChIKey is UWUBIGRZVLIYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)17-12-6-7-13-8-10-14(11-9-13)18(4)5/h8-11H,12H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate has a molecular weight of 274.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 90552009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).