3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine

C19H30BrN — CID 105343804

IUPAC3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESBrCCCCCCCCCN1CCc2ccccc2CC1
InChIInChI=1S/C19H30BrN/c20-14-8-4-2-1-3-5-9-15-21-16-12-18-10-6-7-11-19(18)13-17-21/h6-7,10-11H,1-5,8-9,12-17H2
InChIKeyHCFMWYKDBVFPRY-UHFFFAOYSA-N
MW352.36 g/mol
LogP5.21
Rot. Bonds9

About 3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine

3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 105343804) has the molecular formula C19H30BrN and a molecular weight of 352.36 g/mol. Its IUPAC name is 3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID105343804
Molecular FormulaC19H30BrN
Molecular Weight352.36 g/mol
Exact Mass351.16
IUPAC Name3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESBrCCCCCCCCCN1CCc2ccccc2CC1
InChIInChI=1S/C19H30BrN/c20-14-8-4-2-1-3-5-9-15-21-16-12-18-10-6-7-11-19(18)13-17-21/h6-7,10-11H,1-5,8-9,12-17H2
InChIKeyHCFMWYKDBVFPRY-UHFFFAOYSA-N
XLogP5.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.36
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
CID 59001097
1-(9-bromononyl)-4-methylpiperazine
CID 105343553
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218
2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
CID 71606440
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
CID 60684058
2-amino-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-1-ol
CID 64811060
2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione
CID 19933508

Frequently Asked Questions

What is the IUPAC name of 3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine (CID 105343804) is 3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine is BrCCCCCCCCCN1CCc2ccccc2CC1.
What is the InChIKey of 3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is HCFMWYKDBVFPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN/c20-14-8-4-2-1-3-5-9-15-21-16-12-18-10-6-7-11-19(18)13-17-21/h6-7,10-11H,1-5,8-9,12-17H2.
What are the key properties of 3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine?
3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 352.36 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 105343804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).