tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate

C14H20ClFN2O2 — CID 82023515

IUPACtert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CN)c1c(F)cccc1Cl
InChIInChI=1S/C14H20ClFN2O2/c1-14(2,3)20-13(19)18(4)11(8-17)12-9(15)6-5-7-10(12)16/h5-7,11H,8,17H2,1-4H3
InChIKeyOQJGZROOMRZRIK-UHFFFAOYSA-N
MW302.78 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate

tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate (PubChem CID 82023515) has the molecular formula C14H20ClFN2O2 and a molecular weight of 302.78 g/mol. Its IUPAC name is tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate
PubChem CID82023515
Molecular FormulaC14H20ClFN2O2
Molecular Weight302.78 g/mol
Exact Mass302.12
IUPAC Nametert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CN)c1c(F)cccc1Cl
InChIInChI=1S/C14H20ClFN2O2/c1-14(2,3)20-13(19)18(4)11(8-17)12-9(15)6-5-7-10(12)16/h5-7,11H,8,17H2,1-4H3
InChIKeyOQJGZROOMRZRIK-UHFFFAOYSA-N
XLogP3.35
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-amino-1-(4-fluorophenyl)ethyl]-N-methylcarbamate
CID 82023502
1-(2-chloro-6-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271044
1-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 61414930
chloromethyl 2-(2,3-dichlorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 165440928
tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate
CID 108896714
tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
CID 155971124
tert-butyl N-[1-(3-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860969
tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884407
1-(2-chloro-6-fluorophenyl)-N-ethyl-N-phenylethane-1,2-diamine
CID 43080648
1-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-N-propan-2-ylethane-1,2-diamine
CID 82948279
tert-butyl N-[1-(4-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860960
ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate (CID 82023515) is tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(CN)c1c(F)cccc1Cl.
What is the InChIKey of tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate?
The InChIKey is OQJGZROOMRZRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2/c1-14(2,3)20-13(19)18(4)11(8-17)12-9(15)6-5-7-10(12)16/h5-7,11H,8,17H2,1-4H3.
What are the key properties of tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate?
tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate has a molecular weight of 302.78 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 82023515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).