tert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate

C13H19ClN2O2 — CID 56686932

IUPACtert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-13(2,3)18-12(17)16-11(8-15)9-5-4-6-10(14)7-9/h4-7,11H,8,15H2,1-3H3,(H,16,17)
InChIKeyPIRAUBOLNUUZIV-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate

tert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate (PubChem CID 56686932) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is tert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate
PubChem CID56686932
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Nametert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-13(2,3)18-12(17)16-11(8-15)9-5-4-6-10(14)7-9/h4-7,11H,8,15H2,1-3H3,(H,16,17)
InChIKeyPIRAUBOLNUUZIV-UHFFFAOYSA-N
XLogP2.86
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate (CID 56686932) is tert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(CN)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate?
The InChIKey is PIRAUBOLNUUZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-13(2,3)18-12(17)16-11(8-15)9-5-4-6-10(14)7-9/h4-7,11H,8,15H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate?
tert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate has a molecular weight of 270.76 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-1-(3-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 56686932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).