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

C16H17BrN2 — CID 114056963

IUPAC3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESBrCc1cccnc1N1CCc2ccccc2CC1
InChIInChI=1S/C16H17BrN2/c17-12-15-6-3-9-18-16(15)19-10-7-13-4-1-2-5-14(13)8-11-19/h1-6,9H,7-8,10-12H2
InChIKeyUBCZQRVVXCKEFW-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.58
Rot. Bonds2

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

3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 114056963) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID114056963
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC Name3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESBrCc1cccnc1N1CCc2ccccc2CC1
InChIInChI=1S/C16H17BrN2/c17-12-15-6-3-9-18-16(15)19-10-7-13-4-1-2-5-14(13)8-11-19/h1-6,9H,7-8,10-12H2
InChIKeyUBCZQRVVXCKEFW-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(bromomethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline
CID 114056909
N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]pyrimidin-2-amine
CID 56745376
[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]methanamine
CID 68582946
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-amine
CID 16783390
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
1-[3-fluoro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyridinyl]-N-methylmethanamine
CID 105390008
ethane;1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 143469071
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile
CID 17221175
N-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-pyridinyl]methyl]ethanamine
CID 63152821
6-cyclopropyl-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]pyrimidin-4-amine
CID 56749686
3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 107084024
N-[[2-(2,3-dihydroindol-1-yl)-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 62280665

Frequently Asked Questions

What is the IUPAC name of 3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 114056963) is 3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine is BrCc1cccnc1N1CCc2ccccc2CC1.
What is the InChIKey of 3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is UBCZQRVVXCKEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2/c17-12-15-6-3-9-18-16(15)19-10-7-13-4-1-2-5-14(13)8-11-19/h1-6,9H,7-8,10-12H2.
What are the key properties of 3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine?
3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 317.23 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 114056963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).