N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine

C15H23BrN2O — CID 62635733

IUPACN-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C15H23BrN2O/c1-3-18(2)9-8-17-14-5-4-10-19-15-11-12(16)6-7-13(14)15/h6-7,11,14,17H,3-5,8-10H2,1-2H3
InChIKeyDPIJHUNSRVTURC-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.20
Rot. Bonds5

About N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine

N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine (PubChem CID 62635733) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
PubChem CID62635733
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC NameN-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C15H23BrN2O/c1-3-18(2)9-8-17-14-5-4-10-19-15-11-12(16)6-7-13(14)15/h6-7,11,14,17H,3-5,8-10H2,1-2H3
InChIKeyDPIJHUNSRVTURC-UHFFFAOYSA-N
XLogP3.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine with MolForge

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Related Compounds

8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 61039503
5-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 107270452
8-bromo-N-[3-(2-methoxyethoxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43770928
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-(3-pyrrolidin-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43768368
8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79537976
8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763636
methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate
CID 60782385
methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate
CID 43756909
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
CID 43754744
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 N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine (CID 62635733) is N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine is CCN(C)CCNC1CCCOc2cc(Br)ccc21.
What is the InChIKey of N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine?
The InChIKey is DPIJHUNSRVTURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-3-18(2)9-8-17-14-5-4-10-19-15-11-12(16)6-7-13(14)15/h6-7,11,14,17H,3-5,8-10H2,1-2H3.
What are the key properties of N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine?
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine has a molecular weight of 327.27 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62635733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).