tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate

C16H25FN2O3 — CID 164550044

IUPACtert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)c1ccc(CO)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25FN2O3/c1-16(2,3)22-15(21)19(5)9-8-18(4)14-7-6-12(11-20)10-13(14)17/h6-7,10,20H,8-9,11H2,1-5H3
InChIKeyYDBRKUVEYFDCIG-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.62
Rot. Bonds5

About tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate (PubChem CID 164550044) has the molecular formula C16H25FN2O3 and a molecular weight of 312.39 g/mol. Its IUPAC name is tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate
PubChem CID164550044
Molecular FormulaC16H25FN2O3
Molecular Weight312.39 g/mol
Exact Mass312.18
IUPAC Nametert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)c1ccc(CO)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25FN2O3/c1-16(2,3)22-15(21)19(5)9-8-18(4)14-7-6-12(11-20)10-13(14)17/h6-7,10,20H,8-9,11H2,1-5H3
InChIKeyYDBRKUVEYFDCIG-UHFFFAOYSA-N
XLogP2.62
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-[methyl(propyl)amino]phenyl]methanol
CID 43271461
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 122596196
N-ethyl-2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]acetamide
CID 54980999
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
[4-[cyclopropylmethyl(methyl)amino]-3-fluorophenyl]methanol
CID 60984491
tert-butyl N-[3-[4-(2-hydroxyethyl)-N-methylanilino]propyl]-N-methylcarbamate
CID 164520133
2-[4-(aminomethyl)-2-fluoro-N-methylanilino]ethanol
CID 60960608
tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate
CID 176508120
tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103953299
tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
CID 116687870
4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
CID 63695246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate (CID 164550044) is tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate is CN(CCN(C)c1ccc(CO)cc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate?
The InChIKey is YDBRKUVEYFDCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O3/c1-16(2,3)22-15(21)19(5)9-8-18(4)14-7-6-12(11-20)10-13(14)17/h6-7,10,20H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate has a molecular weight of 312.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 164550044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).