tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate

C13H17Cl2NO3 — CID 81462864

IUPACtert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H17Cl2NO3/c1-13(2,3)19-11(17)7-16-6-8-4-9(14)5-10(15)12(8)18/h4-5,16,18H,6-7H2,1-3H3
InChIKeyGHEBOTMCOURBCH-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate

tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate (PubChem CID 81462864) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate
PubChem CID81462864
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Nametert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H17Cl2NO3/c1-13(2,3)19-11(17)7-16-6-8-4-9(14)5-10(15)12(8)18/h4-5,16,18H,6-7H2,1-3H3
InChIKeyGHEBOTMCOURBCH-UHFFFAOYSA-N
XLogP3.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetamide
CID 16775959
tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate
CID 113357709
tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 70616535
tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103748570
2,4-dichloro-6-[(2-chloroprop-2-enylamino)methyl]phenol
CID 115702594
tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate
CID 112607107
N-[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethyl]acetamide
CID 28684903
tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate
CID 106817005
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanamide
CID 43553259
tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate
CID 141015684
methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate
CID 60780743

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate (CID 81462864) is tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate is CC(C)(C)OC(=O)CNCc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate?
The InChIKey is GHEBOTMCOURBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3/c1-13(2,3)19-11(17)7-16-6-8-4-9(14)5-10(15)12(8)18/h4-5,16,18H,6-7H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate?
tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate has a molecular weight of 306.19 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate is sourced from PubChem (CID 81462864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).