[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone

C16H22BrNO — CID 116639567

IUPAC[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCCC2CBr)c1C
InChIInChI=1S/C16H22BrNO/c1-12-7-6-9-15(13(12)2)16(19)18-10-5-3-4-8-14(18)11-17/h6-7,9,14H,3-5,8,10-11H2,1-2H3
InChIKeyUVXFSJMGDLYAHC-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.08
Rot. Bonds2

About [2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone

[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone (PubChem CID 116639567) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
PubChem CID116639567
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCCC2CBr)c1C
InChIInChI=1S/C16H22BrNO/c1-12-7-6-9-15(13(12)2)16(19)18-10-5-3-4-8-14(18)11-17/h6-7,9,14H,3-5,8,10-11H2,1-2H3
InChIKeyUVXFSJMGDLYAHC-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 116639435
[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116640061
(2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone
CID 107982609
[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 80658457
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
[(2S)-2-(aminomethyl)piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513776
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406
[2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone
CID 116639426
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone (CID 116639567) is [2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone is Cc1cccc(C(=O)N2CCCCCC2CBr)c1C.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone?
The InChIKey is UVXFSJMGDLYAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-12-7-6-9-15(13(12)2)16(19)18-10-5-3-4-8-14(18)11-17/h6-7,9,14H,3-5,8,10-11H2,1-2H3.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone?
[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone has a molecular weight of 324.26 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone is sourced from PubChem (CID 116639567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).