tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate

C14H19ClFN3O3 — CID 108896714

IUPACtert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN)C(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C14H19ClFN3O3/c1-14(2,3)22-13(21)19(8-7-17)12(20)18-11-9(15)5-4-6-10(11)16/h4-6H,7-8,17H2,1-3H3,(H,18,20)
InChIKeyJENPDVARNYUOTJ-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate

tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate (PubChem CID 108896714) has the molecular formula C14H19ClFN3O3 and a molecular weight of 331.78 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate
PubChem CID108896714
Molecular FormulaC14H19ClFN3O3
Molecular Weight331.78 g/mol
Exact Mass331.11
IUPAC Nametert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN)C(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C14H19ClFN3O3/c1-14(2,3)22-13(21)19(8-7-17)12(20)18-11-9(15)5-4-6-10(11)16/h4-6H,7-8,17H2,1-3H3,(H,18,20)
InChIKeyJENPDVARNYUOTJ-UHFFFAOYSA-N
XLogP3.21
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-aminoethyl)-N-(thiophen-2-ylcarbamoyl)carbamate
CID 108889283
tert-butyl N-(2-aminoethyl)-N-[(3-methylphenyl)carbamoyl]carbamate
CID 108888023
tert-butyl N-(2-aminoethyl)-N-[(2-methylphenyl)carbamoyl]carbamate
CID 108894237
tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate
CID 108872024
tert-butyl N-(2-aminoethyl)-N-(benzylcarbamoyl)carbamate
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tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate
CID 108885424
3-amino-N-(2-chloro-6-fluorophenyl)-2-methoxypropanamide
CID 106113926
tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate
CID 82023515
tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trimethoxyphenyl)carbamoyl]carbamate
CID 108866806
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
(2R)-2-amino-N-(2-chloro-6-fluorophenyl)pentanamide
CID 107570747
tert-butyl N-tert-butyl-N-[2-(2,6-difluoroanilino)ethyl]carbamate
CID 107444769

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate?
The IUPAC name of tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate (CID 108896714) is tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate?
The canonical SMILES for tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate is CC(C)(C)OC(=O)N(CCN)C(=O)Nc1c(F)cccc1Cl.
What is the InChIKey of tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate?
The InChIKey is JENPDVARNYUOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O3/c1-14(2,3)22-13(21)19(8-7-17)12(20)18-11-9(15)5-4-6-10(11)16/h4-6H,7-8,17H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate?
tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate has a molecular weight of 331.78 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate is sourced from PubChem (CID 108896714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).