tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate

C20H24Cl2N2O3 — CID 12985827

IUPACtert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate
SMILESCC(c1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24Cl2N2O3/c1-12(24(5)19(25)27-20(2,3)4)15-10-13(23)6-9-18(15)26-14-7-8-16(21)17(22)11-14/h6-12H,23H2,1-5H3
InChIKeyXVXYYVDACFAXQP-UHFFFAOYSA-N
MW411.33 g/mol
LogP6.30
Rot. Bonds4

About tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate

tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate (PubChem CID 12985827) has the molecular formula C20H24Cl2N2O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate
PubChem CID12985827
Molecular FormulaC20H24Cl2N2O3
Molecular Weight411.33 g/mol
Exact Mass410.12
IUPAC Nametert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate
SMILESCC(c1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24Cl2N2O3/c1-12(24(5)19(25)27-20(2,3)4)15-10-13(23)6-9-18(15)26-14-7-8-16(21)17(22)11-14/h6-12H,23H2,1-5H3
InChIKeyXVXYYVDACFAXQP-UHFFFAOYSA-N
XLogP6.30
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate (CID 12985827) is tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate is CC(c1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate?
The InChIKey is XVXYYVDACFAXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3/c1-12(24(5)19(25)27-20(2,3)4)15-10-13(23)6-9-18(15)26-14-7-8-16(21)17(22)11-14/h6-12H,23H2,1-5H3.
What are the key properties of tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate?
tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate has a molecular weight of 411.33 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-amino-2-(3,4-dichlorophenoxy)phenyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 12985827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).