tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate

C17H19ClN2O3 — CID 69161019

IUPACtert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Oc2ccc(N)cc2Cl)c1
InChIInChI=1S/C17H19ClN2O3/c1-17(2,3)23-16(21)20-12-5-4-6-13(10-12)22-15-8-7-11(19)9-14(15)18/h4-10H,19H2,1-3H3,(H,20,21)
InChIKeyMWRPTZRUFJXMMK-UHFFFAOYSA-N
MW334.80 g/mol
LogP5.06
Rot. Bonds3

About tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate

tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate (PubChem CID 69161019) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate
PubChem CID69161019
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Nametert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Oc2ccc(N)cc2Cl)c1
InChIInChI=1S/C17H19ClN2O3/c1-17(2,3)23-16(21)20-12-5-4-6-13(10-12)22-15-8-7-11(19)9-14(15)18/h4-10H,19H2,1-3H3,(H,20,21)
InChIKeyMWRPTZRUFJXMMK-UHFFFAOYSA-N
XLogP5.06
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.80
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate
CID 156717684
4-amino-N-[3-(4-amino-2-chlorophenoxy)phenyl]benzamide
CID 124927835
tert-butyl N-[3-[(5-amino-2-pyridinyl)oxy]phenyl]carbamate
CID 57387079
tert-butyl N-[3-[(2-chloro-4-pyridinyl)oxy]phenyl]carbamate
CID 91109215
tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
CID 162105379
tert-butyl N-[3-(2-aminopyrimidin-4-yl)oxyphenyl]carbamate
CID 133062095
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate
CID 173140306
tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate
CID 57334481
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
N-[3-(2-amino-4-chlorophenoxy)phenyl]acetamide
CID 26189302

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate (CID 69161019) is tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Oc2ccc(N)cc2Cl)c1.
What is the InChIKey of tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate?
The InChIKey is MWRPTZRUFJXMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-17(2,3)23-16(21)20-12-5-4-6-13(10-12)22-15-8-7-11(19)9-14(15)18/h4-10H,19H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate?
tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate has a molecular weight of 334.80 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate is sourced from PubChem (CID 69161019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).