tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate

C13H19ClN2O3 — CID 175372479

IUPACtert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate
SMILESCCN(Oc1ccc(N)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19ClN2O3/c1-5-16(12(17)18-13(2,3)4)19-9-6-7-11(15)10(14)8-9/h6-8H,5,15H2,1-4H3
InChIKeyQKHQGWQQJKFNAK-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate

tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate (PubChem CID 175372479) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate
PubChem CID175372479
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Nametert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate
SMILESCCN(Oc1ccc(N)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19ClN2O3/c1-5-16(12(17)18-13(2,3)4)19-9-6-7-11(15)10(14)8-9/h6-8H,5,15H2,1-4H3
InChIKeyQKHQGWQQJKFNAK-UHFFFAOYSA-N
XLogP3.47
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4-amino-3-chlorophenyl)methyl]-N-ethylcarbamate
CID 155923548
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate
CID 89451863
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587870
2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 106701502
tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate
CID 174595657
2-chloro-4-propan-2-yloxyaniline
CID 62113434
tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
CID 169467176
[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-[4-(trifluoromethoxy)phenyl]acetate
CID 140671161
tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate
CID 77442200
4-(4-amino-3-chlorophenoxy)-N,N-dimethylpyridine-2-carboxamide
CID 62113277
tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate
CID 86634701

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate (CID 175372479) is tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate is CCN(Oc1ccc(N)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate?
The InChIKey is QKHQGWQQJKFNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-5-16(12(17)18-13(2,3)4)19-9-6-7-11(15)10(14)8-9/h6-8H,5,15H2,1-4H3.
What are the key properties of tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate?
tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate has a molecular weight of 286.76 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate is sourced from PubChem (CID 175372479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).