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

C17H19ClN2 — CID 80628870

IUPAC3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc(CCl)cnc1N1CCc2ccccc2CC1
InChIInChI=1S/C17H19ClN2/c1-13-10-14(11-18)12-19-17(13)20-8-6-15-4-2-3-5-16(15)7-9-20/h2-5,10,12H,6-9,11H2,1H3
InChIKeyBVOQPFWMTDETHS-UHFFFAOYSA-N
MW286.81 g/mol
LogP3.73
Rot. Bonds2

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

3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 80628870) has the molecular formula C17H19ClN2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID80628870
Molecular FormulaC17H19ClN2
Molecular Weight286.81 g/mol
Exact Mass286.12
IUPAC Name3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc(CCl)cnc1N1CCc2ccccc2CC1
InChIInChI=1S/C17H19ClN2/c1-13-10-14(11-18)12-19-17(13)20-8-6-15-4-2-3-5-16(15)7-9-20/h2-5,10,12H,6-9,11H2,1H3
InChIKeyBVOQPFWMTDETHS-UHFFFAOYSA-N
XLogP3.73
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 53.73
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

1-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]propan-2-amine
CID 80638539
1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane
CID 80629257
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyridin-3-amine
CID 62476681
N-methyl-1-[5-methyl-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-pyridinyl]methanamine
CID 80637891
4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine
CID 80628940
5-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridin-3-amine
CID 66279774
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyridine-3-carbonitrile
CID 102545053
4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-methylmorpholine
CID 80628844
1-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]propan-1-ol
CID 102545058
1-[6-(2,3-dihydroindol-1-yl)-5-methyl-3-pyridinyl]propan-2-amine
CID 80633144
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-pyridin-2-ylpiperazine
CID 107079300
5-(chloromethyl)-3-methyl-2-pyrazol-1-ylpyridine
CID 80629454

Frequently Asked Questions

What is the IUPAC name of 3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 80628870) is 3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine is Cc1cc(CCl)cnc1N1CCc2ccccc2CC1.
What is the InChIKey of 3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is BVOQPFWMTDETHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2/c1-13-10-14(11-18)12-19-17(13)20-8-6-15-4-2-3-5-16(15)7-9-20/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine?
3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 286.81 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)-3-methyl-2-pyridinyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 80628870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).