8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine

C16H22BrNO — CID 175164732

IUPAC8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine
SMILESBrc1ccc2c(c1)N(CC1CCOCC1)CCCC2
InChIInChI=1S/C16H22BrNO/c17-15-5-4-14-3-1-2-8-18(16(14)11-15)12-13-6-9-19-10-7-13/h4-5,11,13H,1-3,6-10,12H2
InChIKeyKSUHFCQYHZBWEC-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.02
Rot. Bonds2

About 8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine

8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 175164732) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID175164732
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine
SMILESBrc1ccc2c(c1)N(CC1CCOCC1)CCCC2
InChIInChI=1S/C16H22BrNO/c17-15-5-4-14-3-1-2-8-18(16(14)11-15)12-13-6-9-19-10-7-13/h4-5,11,13H,1-3,6-10,12H2
InChIKeyKSUHFCQYHZBWEC-UHFFFAOYSA-N
XLogP4.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-5-yl]ethanamine
CID 115105966
6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 168868444
1-[1-(oxan-4-ylmethyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 102662492
[1-(cyclopropylmethyl)-2,3-dihydroindol-6-yl]methanamine
CID 115105775
7-bromo-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 58477873
1-(cyclopentylmethyl)-3,4-dihydro-2H-quinoline
CID 82078705
2-(6-bromo-2,3-dihydroindol-1-yl)ethanamine
CID 22612698
1-(cyclopropylmethyl)-2,3-dihydroindole-6-carbaldehyde
CID 115105849
2-[1-(cyclobutylmethyl)-2,3-dihydroindol-6-yl]-N-methylethanamine
CID 115105814
8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 91252652
8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine
CID 166803449
1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine
CID 18735337

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine (CID 175164732) is 8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine is Brc1ccc2c(c1)N(CC1CCOCC1)CCCC2.
What is the InChIKey of 8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is KSUHFCQYHZBWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c17-15-5-4-14-3-1-2-8-18(16(14)11-15)12-13-6-9-19-10-7-13/h4-5,11,13H,1-3,6-10,12H2.
What are the key properties of 8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine?
8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 324.26 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 175164732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).