tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate

C15H20N2O2 — CID 107247229

IUPACtert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate
SMILESC#CCNc1ccccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H20N2O2/c1-5-10-16-13-9-7-6-8-12(13)11-17-14(18)19-15(2,3)4/h1,6-9,16H,10-11H2,2-4H3,(H,17,18)
InChIKeyIONPWETWHWGJPB-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate

tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate (PubChem CID 107247229) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate
PubChem CID107247229
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Nametert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate
SMILESC#CCNc1ccccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H20N2O2/c1-5-10-16-13-9-7-6-8-12(13)11-17-14(18)19-15(2,3)4/h1,6-9,16H,10-11H2,2-4H3,(H,17,18)
InChIKeyIONPWETWHWGJPB-UHFFFAOYSA-N
XLogP2.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-[[2-(3-methylbutylamino)phenyl]methyl]carbamate
CID 107247162
tert-butyl N-[[2-(pentylamino)phenyl]methyl]carbamate
CID 107247163
tert-butyl N-[[2-(prop-2-enylamino)phenyl]methyl]carbamate
CID 101342839
tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate
CID 107247253
tert-butyl N-[[2-(cyclopropylamino)phenyl]methyl]carbamate
CID 107247266
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl N-[[2-[2-[2-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]phenyl]methyl]carbamate
CID 102159056
tert-butyl N-[2-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918152
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[[2-(oxan-4-ylamino)phenyl]methyl]carbamate
CID 107247276
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 170591077

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate (CID 107247229) is tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate is C#CCNc1ccccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate?
The InChIKey is IONPWETWHWGJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-5-10-16-13-9-7-6-8-12(13)11-17-14(18)19-15(2,3)4/h1,6-9,16H,10-11H2,2-4H3,(H,17,18).
What are the key properties of tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate?
tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate has a molecular weight of 260.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 107247229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).