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

C15H20BrNO3 — CID 60782385

IUPACmethyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate
SMILESCOC(=O)CCCNC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C15H20BrNO3/c1-19-15(18)5-2-8-17-13-4-3-9-20-14-10-11(16)6-7-12(13)14/h6-7,10,13,17H,2-5,8-9H2,1H3
InChIKeyQSOBWHOOMWEENK-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.21
Rot. Bonds5

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

methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate (PubChem CID 60782385) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate
PubChem CID60782385
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Namemethyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate
SMILESCOC(=O)CCCNC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C15H20BrNO3/c1-19-15(18)5-2-8-17-13-4-3-9-20-14-10-11(16)6-7-12(13)14/h6-7,10,13,17H,2-5,8-9H2,1H3
InChIKeyQSOBWHOOMWEENK-UHFFFAOYSA-N
XLogP3.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate
CID 43756909
8-bromo-N-[3-(2-methoxyethoxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43770928
5-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 107270452
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
CID 43754744
8-bromo-N-(3-pyrrolidin-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43768368
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62635733
8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79352347
8-bromo-N-(3-methylbut-2-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106180258
8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763636
8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 61039503
8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79537976
8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103904976

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate?
The IUPAC name of methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate (CID 60782385) is methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate?
The canonical SMILES for methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate is COC(=O)CCCNC1CCCOc2cc(Br)ccc21.
What is the InChIKey of methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate?
The InChIKey is QSOBWHOOMWEENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-19-15(18)5-2-8-17-13-4-3-9-20-14-10-11(16)6-7-12(13)14/h6-7,10,13,17H,2-5,8-9H2,1H3.
What are the key properties of methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate?
methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate has a molecular weight of 342.23 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate is sourced from PubChem (CID 60782385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).