tert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate

C20H25FN2O3 — CID 165145218

IUPACtert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate
SMILESCc1ccc(NCc2ccccc2NC(=O)OC(C)(C)C)c(F)c1CO
InChIInChI=1S/C20H25FN2O3/c1-13-9-10-17(18(21)15(13)12-24)22-11-14-7-5-6-8-16(14)23-19(25)26-20(2,3)4/h5-10,22,24H,11-12H2,1-4H3,(H,23,25)
InChIKeyNSTSMYNJENMTAC-UHFFFAOYSA-N
MW360.43 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate

tert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate (PubChem CID 165145218) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate
PubChem CID165145218
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Nametert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate
SMILESCc1ccc(NCc2ccccc2NC(=O)OC(C)(C)C)c(F)c1CO
InChIInChI=1S/C20H25FN2O3/c1-13-9-10-17(18(21)15(13)12-24)22-11-14-7-5-6-8-16(14)23-19(25)26-20(2,3)4/h5-10,22,24H,11-12H2,1-4H3,(H,23,25)
InChIKeyNSTSMYNJENMTAC-UHFFFAOYSA-N
XLogP4.59
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
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tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate
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tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
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tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
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tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
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tert-butyl N-[2-[(Z)-2-[2-(hydroxymethyl)phenyl]ethenyl]phenyl]carbamate
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tert-butyl N-[2-oxo-2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]carbamate
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tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 140823907
tert-butyl N-(2-hydroxyphenyl)carbamate
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tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate (CID 165145218) is tert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate is Cc1ccc(NCc2ccccc2NC(=O)OC(C)(C)C)c(F)c1CO.
What is the InChIKey of tert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate?
The InChIKey is NSTSMYNJENMTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-13-9-10-17(18(21)15(13)12-24)22-11-14-7-5-6-8-16(14)23-19(25)26-20(2,3)4/h5-10,22,24H,11-12H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate?
tert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate has a molecular weight of 360.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-fluoro-3-(hydroxymethyl)-4-methylanilino]methyl]phenyl]carbamate is sourced from PubChem (CID 165145218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).