methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate

C13H16BrNO3 — CID 43756909

IUPACmethyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate
SMILESCOC(=O)CNC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C13H16BrNO3/c1-17-13(16)8-15-11-3-2-6-18-12-7-9(14)4-5-10(11)12/h4-5,7,11,15H,2-3,6,8H2,1H3
InChIKeyBPUOBTIONBDGEO-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.43
Rot. Bonds3

About methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate

methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate (PubChem CID 43756909) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate
PubChem CID43756909
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate
SMILESCOC(=O)CNC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C13H16BrNO3/c1-17-13(16)8-15-11-3-2-6-18-12-7-9(14)4-5-10(11)12/h4-5,7,11,15H,2-3,6,8H2,1H3
InChIKeyBPUOBTIONBDGEO-UHFFFAOYSA-N
XLogP2.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate with MolForge

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Related Compounds

methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate
CID 60782385
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
CID 43754744
8-bromo-N-[3-(2-methoxyethoxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43770928
8-bromo-N-(3-methylbut-2-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106180258
8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79352347
8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79537976
5-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 107270452
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62635733
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82711404
8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 61039503
8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43772106
3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol
CID 103785521

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate?
The IUPAC name of methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate (CID 43756909) is methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate?
The canonical SMILES for methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate is COC(=O)CNC1CCCOc2cc(Br)ccc21.
What is the InChIKey of methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate?
The InChIKey is BPUOBTIONBDGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-17-13(16)8-15-11-3-2-6-18-12-7-9(14)4-5-10(11)12/h4-5,7,11,15H,2-3,6,8H2,1H3.
What are the key properties of methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate?
methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate has a molecular weight of 314.18 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate is sourced from PubChem (CID 43756909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).