tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate

C16H25FN2O3 — CID 107686110

IUPACtert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate
SMILESCCC(CNC(=O)OC(C)(C)C)NCc1ccc(O)c(F)c1
InChIInChI=1S/C16H25FN2O3/c1-5-12(10-19-15(21)22-16(2,3)4)18-9-11-6-7-14(20)13(17)8-11/h6-8,12,18,20H,5,9-10H2,1-4H3,(H,19,21)
InChIKeyXQPISFYFUQPVGG-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.92
Rot. Bonds6

About tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate

tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate (PubChem CID 107686110) has the molecular formula C16H25FN2O3 and a molecular weight of 312.38 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate
PubChem CID107686110
Molecular FormulaC16H25FN2O3
Molecular Weight312.38 g/mol
Exact Mass312.18
IUPAC Nametert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate
SMILESCCC(CNC(=O)OC(C)(C)C)NCc1ccc(O)c(F)c1
InChIInChI=1S/C16H25FN2O3/c1-5-12(10-19-15(21)22-16(2,3)4)18-9-11-6-7-14(20)13(17)8-11/h6-8,12,18,20H,5,9-10H2,1-4H3,(H,19,21)
InChIKeyXQPISFYFUQPVGG-UHFFFAOYSA-N
XLogP2.92
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate
CID 107251345
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107686114
tert-butyl N-[2-[(4-fluorophenyl)methylamino]butyl]carbamate
CID 107251081
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
CID 107253853
tert-butyl N-[2-(1H-indol-6-ylmethylamino)butyl]carbamate
CID 107250820
tert-butyl N-[2-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]butyl]carbamate
CID 107251140
tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate
CID 114017992
tert-butyl N-[2-[(3-fluorophenyl)methylamino]pentyl]carbamate
CID 107253789
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-ylamino]methyl]furan-2-carboxylic acid
CID 107251206
tert-butyl N-[2-[(1-tert-butylpyrazol-4-yl)methylamino]butyl]carbamate
CID 107251113
tert-butyl N-[2-(1H-pyrazol-5-ylmethylamino)butyl]carbamate
CID 107251255

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate (CID 107686110) is tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate is CCC(CNC(=O)OC(C)(C)C)NCc1ccc(O)c(F)c1.
What is the InChIKey of tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate?
The InChIKey is XQPISFYFUQPVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O3/c1-5-12(10-19-15(21)22-16(2,3)4)18-9-11-6-7-14(20)13(17)8-11/h6-8,12,18,20H,5,9-10H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate?
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate has a molecular weight of 312.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate is sourced from PubChem (CID 107686110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).