N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine

C16H19BrN2O — CID 79090136

IUPACN-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
SMILESCc1ccc(C)n1NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C16H19BrN2O/c1-11-5-6-12(2)19(11)18-15-4-3-9-20-16-10-13(17)7-8-14(15)16/h5-8,10,15,18H,3-4,9H2,1-2H3
InChIKeyXKVGFEGHKPNVCS-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.32
Rot. Bonds2

About N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine

N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine (PubChem CID 79090136) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine.

Molecular Properties

Compound NameN-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
PubChem CID79090136
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC NameN-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
SMILESCc1ccc(C)n1NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C16H19BrN2O/c1-11-5-6-12(2)19(11)18-15-4-3-9-20-16-10-13(17)7-8-14(15)16/h5-8,10,15,18H,3-4,9H2,1-2H3
InChIKeyXKVGFEGHKPNVCS-UHFFFAOYSA-N
XLogP4.32
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine with MolForge

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Related Compounds

N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-2,5-dimethylpyrrol-1-amine
CID 79090045
8-bromo-N-(2,4-dimethylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43755767
8-bromo-N-(3-methylbut-2-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106180258
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82711404
8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79352347
8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43764933
N-(3,4-dihydro-2H-chromen-4-yl)-2,5-dimethylpyrrol-1-amine
CID 79101117
8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773279
8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63360437
8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43762324
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62635733
8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 114544223

Frequently Asked Questions

What is the IUPAC name of N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine?
The IUPAC name of N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine (CID 79090136) is N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine.
What is the SMILES notation for N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine?
The canonical SMILES for N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine is Cc1ccc(C)n1NC1CCCOc2cc(Br)ccc21.
What is the InChIKey of N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine?
The InChIKey is XKVGFEGHKPNVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-11-5-6-12(2)19(11)18-15-4-3-9-20-16-10-13(17)7-8-14(15)16/h5-8,10,15,18H,3-4,9H2,1-2H3.
What are the key properties of N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine?
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine has a molecular weight of 335.25 g/mol, XLogP of 4.32, 2 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)-2,5-dimethylpyrrol-1-amine is sourced from PubChem (CID 79090136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).