2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine

C16H17BrN2 — CID 115617285

IUPAC2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESBrc1cncc(CN2CCCc3ccccc3C2)c1
InChIInChI=1S/C16H17BrN2/c17-16-8-13(9-18-10-16)11-19-7-3-6-14-4-1-2-5-15(14)12-19/h1-2,4-5,8-10H,3,6-7,11-12H2
InChIKeyZZVWYCJKBADPCD-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.79
Rot. Bonds2

About 2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine

2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 115617285) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID115617285
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC Name2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESBrc1cncc(CN2CCCc3ccccc3C2)c1
InChIInChI=1S/C16H17BrN2/c17-16-8-13(9-18-10-16)11-19-7-3-6-14-4-1-2-5-15(14)12-19/h1-2,4-5,8-10H,3,6-7,11-12H2
InChIKeyZZVWYCJKBADPCD-UHFFFAOYSA-N
XLogP3.79
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 63457850
1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857
2-benzyl-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 142634815
2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 63152807
6-[(5-bromo-3-pyridinyl)methyl]-2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913188
1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine
CID 104811250
4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol
CID 82979851
2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 104800326
3-bromo-5-[(4-tert-butylpiperidin-1-yl)methyl]pyridine
CID 115630376
1-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 115609180
2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
CID 107740197
1-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydroquinolin-4-one
CID 113454245

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine (CID 115617285) is 2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine is Brc1cncc(CN2CCCc3ccccc3C2)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is ZZVWYCJKBADPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2/c17-16-8-13(9-18-10-16)11-19-7-3-6-14-4-1-2-5-15(14)12-19/h1-2,4-5,8-10H,3,6-7,11-12H2.
What are the key properties of 2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine?
2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 317.23 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 115617285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).