tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate

C13H20N2O2 — CID 16740731

IUPACtert-butyl N-[3-(1-aminoethyl)phenyl]carbamate
SMILESCC(N)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H20N2O2/c1-9(14)10-6-5-7-11(8-10)15-12(16)17-13(2,3)4/h5-9H,14H2,1-4H3,(H,15,16)
InChIKeyIUBFAZSFGODJPA-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate

tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate (PubChem CID 16740731) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-aminoethyl)phenyl]carbamate
PubChem CID16740731
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nametert-butyl N-[3-(1-aminoethyl)phenyl]carbamate
SMILESCC(N)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H20N2O2/c1-9(14)10-6-5-7-11(8-10)15-12(16)17-13(2,3)4/h5-9H,14H2,1-4H3,(H,15,16)
InChIKeyIUBFAZSFGODJPA-UHFFFAOYSA-N
XLogP3.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate (CID 16740731) is tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate is CC(N)c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate?
The InChIKey is IUBFAZSFGODJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(14)10-6-5-7-11(8-10)15-12(16)17-13(2,3)4/h5-9H,14H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate?
tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate has a molecular weight of 236.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-aminoethyl)phenyl]carbamate is sourced from PubChem (CID 16740731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).