tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate

C18H21ClN2O3 — CID 174595657

IUPACtert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2cccc(Cl)c2)ccc1N
InChIInChI=1S/C18H21ClN2O3/c1-18(2,3)24-17(22)21(4)16-11-14(8-9-15(16)20)23-13-7-5-6-12(19)10-13/h5-11H,20H2,1-4H3
InChIKeyAEMWQXBPZVOOCG-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.09
Rot. Bonds3

About tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate

tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate (PubChem CID 174595657) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate
PubChem CID174595657
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Nametert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2cccc(Cl)c2)ccc1N
InChIInChI=1S/C18H21ClN2O3/c1-18(2,3)24-17(22)21(4)16-11-14(8-9-15(16)20)23-13-7-5-6-12(19)10-13/h5-11H,20H2,1-4H3
InChIKeyAEMWQXBPZVOOCG-UHFFFAOYSA-N
XLogP5.09
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate
CID 18461460
[7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid
CID 68565337
tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate
CID 18461410
tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate
CID 18461261
tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate
CID 86688785
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
N-(2-amino-5-chlorophenyl)-N,2,2-trimethylpropanamide
CID 107465612
tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate
CID 103694246
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
2-amino-4-(3-chlorophenoxy)benzenesulfonamide
CID 79467084
N-(2-amino-5-chlorophenyl)-N-methylacetamide
CID 107465702
1-(2-amino-5-chlorophenyl)-3-tert-butyl-1-methylurea
CID 107465986

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate (CID 174595657) is tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Oc2cccc(Cl)c2)ccc1N.
What is the InChIKey of tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate?
The InChIKey is AEMWQXBPZVOOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-18(2,3)24-17(22)21(4)16-11-14(8-9-15(16)20)23-13-7-5-6-12(19)10-13/h5-11H,20H2,1-4H3.
What are the key properties of tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate?
tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate has a molecular weight of 348.83 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate is sourced from PubChem (CID 174595657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).