3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride

C14H16BrClN2 — CID 18552853

IUPAC3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride
SMILESBrc1ccc(-c2cnc3n2CCCCC3)cc1.Cl
InChIInChI=1S/C14H15BrN2.ClH/c15-12-7-5-11(6-8-12)13-10-16-14-4-2-1-3-9-17(13)14;/h5-8,10H,1-4,9H2;1H
InChIKeyVKMDVKCFLPWMMR-UHFFFAOYSA-N
MW327.65 g/mol
LogP4.46
Rot. Bonds1

About 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride

3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride (PubChem CID 18552853) has the molecular formula C14H16BrClN2 and a molecular weight of 327.65 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride.

Molecular Properties

Compound Name3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride
PubChem CID18552853
Molecular FormulaC14H16BrClN2
Molecular Weight327.65 g/mol
Exact Mass326.02
IUPAC Name3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride
SMILESBrc1ccc(-c2cnc3n2CCCCC3)cc1.Cl
InChIInChI=1S/C14H15BrN2.ClH/c15-12-7-5-11(6-8-12)13-10-16-14-4-2-1-3-9-17(13)14;/h5-8,10H,1-4,9H2;1H
InChIKeyVKMDVKCFLPWMMR-UHFFFAOYSA-N
XLogP4.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.65
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride?
The IUPAC name of 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride (CID 18552853) is 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride.
What is the SMILES notation for 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride?
The canonical SMILES for 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride is Brc1ccc(-c2cnc3n2CCCCC3)cc1.Cl.
What is the InChIKey of 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride?
The InChIKey is VKMDVKCFLPWMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2.ClH/c15-12-7-5-11(6-8-12)13-10-16-14-4-2-1-3-9-17(13)14;/h5-8,10H,1-4,9H2;1H.
What are the key properties of 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride?
3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride has a molecular weight of 327.65 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;hydrochloride is sourced from PubChem (CID 18552853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).