tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate

C13H20ClN3O2 — CID 114518019

IUPACtert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1c(N)cccc1Cl
InChIInChI=1S/C13H20ClN3O2/c1-13(2,3)19-12(18)17-8-7-16-11-9(14)5-4-6-10(11)15/h4-6,16H,7-8,15H2,1-3H3,(H,17,18)
InChIKeyZGLPZFZQFGERGN-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate

tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate (PubChem CID 114518019) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate
PubChem CID114518019
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Nametert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1c(N)cccc1Cl
InChIInChI=1S/C13H20ClN3O2/c1-13(2,3)19-12(18)17-8-7-16-11-9(14)5-4-6-10(11)15/h4-6,16H,7-8,15H2,1-3H3,(H,17,18)
InChIKeyZGLPZFZQFGERGN-UHFFFAOYSA-N
XLogP2.86
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate
CID 170490150
tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
CID 112702215
tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
CID 103821664
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734276
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
CID 106890847
tert-butyl N-(2-amino-6-chlorophenoxy)carbonylcarbamate
CID 170155819
tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
CID 114517992
tert-butyl N-[2-(2,3-dichlorophenyl)-2-hydroxyethyl]carbamate
CID 66635361
tert-butyl N-[2-(2-amino-5-fluoroanilino)ethyl]carbamate
CID 114518011
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 84551688

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate (CID 114518019) is tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1c(N)cccc1Cl.
What is the InChIKey of tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate?
The InChIKey is ZGLPZFZQFGERGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-13(2,3)19-12(18)17-8-7-16-11-9(14)5-4-6-10(11)15/h4-6,16H,7-8,15H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate?
tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate has a molecular weight of 285.77 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate is sourced from PubChem (CID 114518019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).