1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane

C15H23BrN2 — CID 107084111

IUPAC1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane
SMILESCc1cc(CBr)cnc1N1CCCC(C)(C)CC1
InChIInChI=1S/C15H23BrN2/c1-12-9-13(10-16)11-17-14(12)18-7-4-5-15(2,3)6-8-18/h9,11H,4-8,10H2,1-3H3
InChIKeyPEQKJGPSVPCTGM-UHFFFAOYSA-N
MW311.27 g/mol
LogP4.30
Rot. Bonds2

About 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane

1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane (PubChem CID 107084111) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane.

Molecular Properties

Compound Name1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane
PubChem CID107084111
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane
SMILESCc1cc(CBr)cnc1N1CCCC(C)(C)CC1
InChIInChI=1S/C15H23BrN2/c1-12-9-13(10-16)11-17-14(12)18-7-4-5-15(2,3)6-8-18/h9,11H,4-8,10H2,1-3H3
InChIKeyPEQKJGPSVPCTGM-UHFFFAOYSA-N
XLogP4.30
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 54.30
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-[5-(chloromethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane
CID 80629257
1-[6-(4,4-dimethylpiperidin-1-yl)-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80635442
4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane
CID 107082975
5-(bromomethyl)-2-(3-ethylpiperidin-1-yl)-3-methylpyridine
CID 107080495
5-(bromomethyl)-3-methyl-2-(3-methylpyrrolidin-1-yl)pyridine
CID 107080841
3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane
CID 114196631
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-pyridin-2-ylpiperazine
CID 107079300
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-N,N-dimethylpyrrolidin-3-amine
CID 107083279
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 107082997
N-[[6-(3,3-dimethylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]methyl]cyclopropanamine
CID 80635474
1-[4-(bromomethyl)phenyl]-4,4-dimethylazepane
CID 107084123
[6-(azepan-1-yl)-5-methyl-3-pyridinyl]methanol
CID 79884523

Frequently Asked Questions

What is the IUPAC name of 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane?
The IUPAC name of 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane (CID 107084111) is 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane.
What is the SMILES notation for 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane?
The canonical SMILES for 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane is Cc1cc(CBr)cnc1N1CCCC(C)(C)CC1.
What is the InChIKey of 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane?
The InChIKey is PEQKJGPSVPCTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-12-9-13(10-16)11-17-14(12)18-7-4-5-15(2,3)6-8-18/h9,11H,4-8,10H2,1-3H3.
What are the key properties of 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane?
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane has a molecular weight of 311.27 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane is sourced from PubChem (CID 107084111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).