tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate

C16H23BrN2O3 — CID 146035522

IUPACtert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate
SMILESCc1cc(N)c(OCC2CN(C(=O)OC(C)(C)C)C2)c(Br)c1
InChIInChI=1S/C16H23BrN2O3/c1-10-5-12(17)14(13(18)6-10)21-9-11-7-19(8-11)15(20)22-16(2,3)4/h5-6,11H,7-9,18H2,1-4H3
InChIKeyTXGBCMMJQMVHMY-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate

tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate (PubChem CID 146035522) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate
PubChem CID146035522
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Nametert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate
SMILESCc1cc(N)c(OCC2CN(C(=O)OC(C)(C)C)C2)c(Br)c1
InChIInChI=1S/C16H23BrN2O3/c1-10-5-12(17)14(13(18)6-10)21-9-11-7-19(8-11)15(20)22-16(2,3)4/h5-6,11H,7-9,18H2,1-4H3
InChIKeyTXGBCMMJQMVHMY-UHFFFAOYSA-N
XLogP3.59
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 138985880
tert-butyl 3-[(3-amino-5-bromophenoxy)methyl]azetidine-1-carboxylate
CID 166594011
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011
tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
CID 146035506
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
CID 165412323
tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
CID 164888669
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-[(6-amino-2-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 18771787
tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate
CID 166449836
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate (CID 146035522) is tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate is Cc1cc(N)c(OCC2CN(C(=O)OC(C)(C)C)C2)c(Br)c1.
What is the InChIKey of tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate?
The InChIKey is TXGBCMMJQMVHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-10-5-12(17)14(13(18)6-10)21-9-11-7-19(8-11)15(20)22-16(2,3)4/h5-6,11H,7-9,18H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate has a molecular weight of 371.28 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146035522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).