2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane

C13H19BrN2 — CID 116638705

IUPAC2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane
SMILESCc1cnccc1N1CCCCCC1CBr
InChIInChI=1S/C13H19BrN2/c1-11-10-15-7-6-13(11)16-8-4-2-3-5-12(16)9-14/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyLOGLWCXKYKUELE-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.53
Rot. Bonds2

About 2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane

2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane (PubChem CID 116638705) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane
PubChem CID116638705
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane
SMILESCc1cnccc1N1CCCCCC1CBr
InChIInChI=1S/C13H19BrN2/c1-11-10-15-7-6-13(11)16-8-4-2-3-5-12(16)9-14/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyLOGLWCXKYKUELE-UHFFFAOYSA-N
XLogP3.53
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.53
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

3-bromo-4-[2-(2-bromoethyl)piperidin-1-yl]pyridine
CID 104779467
ethyl 1-(3-methyl-4-pyridinyl)piperidine-2-carboxylate
CID 113331444
1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine
CID 112748094
4-(2-ethylpiperidin-1-yl)pyridin-3-amine
CID 43266305
[1-[3-(hydroxymethyl)-4-pyridinyl]azepan-2-yl]methanol
CID 116637094
[4-(2-ethylpiperidin-1-yl)-3-pyridinyl]methanol
CID 81239529
2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyrazine
CID 83063668
3-[2-(bromomethyl)piperidin-1-yl]-6-methylpyridazine
CID 80676121
5-bromo-2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyridine
CID 80676805
3-chloro-4-[2-(2-chloroethyl)piperidin-1-yl]pyridine
CID 79840944
4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine
CID 103386490
2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline
CID 116638816

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane?
The IUPAC name of 2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane (CID 116638705) is 2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane.
What is the SMILES notation for 2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane?
The canonical SMILES for 2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane is Cc1cnccc1N1CCCCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane?
The InChIKey is LOGLWCXKYKUELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-11-10-15-7-6-13(11)16-8-4-2-3-5-12(16)9-14/h6-7,10,12H,2-5,8-9H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane?
2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane has a molecular weight of 283.21 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane is sourced from PubChem (CID 116638705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).