tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate

C15H22BrN3O2 — CID 134413630

IUPACtert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccc(Br)cc2N)C1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-8-12(9-19)18-7-10-4-5-11(16)6-13(10)17/h4-6,12,18H,7-9,17H2,1-3H3
InChIKeyZWXUXTFTPAKHMJ-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate

tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate (PubChem CID 134413630) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate
PubChem CID134413630
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Nametert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccc(Br)cc2N)C1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-8-12(9-19)18-7-10-4-5-11(16)6-13(10)17/h4-6,12,18H,7-9,17H2,1-3H3
InChIKeyZWXUXTFTPAKHMJ-UHFFFAOYSA-N
XLogP2.74
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.74
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 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate
CID 57355328
tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241926
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140
tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
CID 103740758
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
CID 107241799
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103748570
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103953629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate (CID 134413630) is tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCc2ccc(Br)cc2N)C1.
What is the InChIKey of tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate?
The InChIKey is ZWXUXTFTPAKHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-8-12(9-19)18-7-10-4-5-11(16)6-13(10)17/h4-6,12,18H,7-9,17H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 134413630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).