tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate

C17H27FN2O3 — CID 104582926

IUPACtert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate
SMILESCC(NCC(C)(C)NC(=O)OC(C)(C)C)c1cc(F)ccc1O
InChIInChI=1S/C17H27FN2O3/c1-11(13-9-12(18)7-8-14(13)21)19-10-17(5,6)20-15(22)23-16(2,3)4/h7-9,11,19,21H,10H2,1-6H3,(H,20,22)
InChIKeyFYQQSIXJFBRZFZ-UHFFFAOYSA-N
MW326.41 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate (PubChem CID 104582926) has the molecular formula C17H27FN2O3 and a molecular weight of 326.41 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate
PubChem CID104582926
Molecular FormulaC17H27FN2O3
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Nametert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate
SMILESCC(NCC(C)(C)NC(=O)OC(C)(C)C)c1cc(F)ccc1O
InChIInChI=1S/C17H27FN2O3/c1-11(13-9-12(18)7-8-14(13)21)19-10-17(5,6)20-15(22)23-16(2,3)4/h7-9,11,19,21H,10H2,1-6H3,(H,20,22)
InChIKeyFYQQSIXJFBRZFZ-UHFFFAOYSA-N
XLogP3.49
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[1-(2,2,3-trimethylbutylamino)ethyl]phenol
CID 102613622
tert-butyl N-[1-[1-(2,5-dichlorophenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 107250064
tert-butyl N-[1-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103788216
tert-butyl N-[1-[1-(3-fluorophenyl)propan-2-ylamino]-2-methylpropan-2-yl]carbamate
CID 103788194
4-fluoro-2-[1-[(2-hydroxy-2-methylpentyl)amino]ethyl]phenol
CID 113429342
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]propyl]carbamate
CID 107248495
4-fluoro-2-[1-(2-methoxypropylamino)ethyl]phenol
CID 102696874
4-fluoro-2-[(1S)-1-(2-methoxyethylamino)ethyl]phenol
CID 97050882
4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol
CID 104581913
tert-butyl N-[2-(4-fluoro-2-propan-2-ylphenoxy)propyl]carbamate
CID 145230413
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103921714

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate (CID 104582926) is tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate is CC(NCC(C)(C)NC(=O)OC(C)(C)C)c1cc(F)ccc1O.
What is the InChIKey of tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate?
The InChIKey is FYQQSIXJFBRZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O3/c1-11(13-9-12(18)7-8-14(13)21)19-10-17(5,6)20-15(22)23-16(2,3)4/h7-9,11,19,21H,10H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate?
tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate has a molecular weight of 326.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 104582926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).