[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone

C15H20BrNO — CID 116639448

IUPAC[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCCCCC1CBr
InChIInChI=1S/C15H20BrNO/c1-12-7-4-5-9-14(12)15(18)17-10-6-2-3-8-13(17)11-16/h4-5,7,9,13H,2-3,6,8,10-11H2,1H3
InChIKeyHAHFZRFIAZFZEF-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.77
Rot. Bonds2

About [2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone

[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone (PubChem CID 116639448) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
PubChem CID116639448
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCCCCC1CBr
InChIInChI=1S/C15H20BrNO/c1-12-7-4-5-9-14(12)15(18)17-10-6-2-3-8-13(17)11-16/h4-5,7,9,13H,2-3,6,8,10-11H2,1H3
InChIKeyHAHFZRFIAZFZEF-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.77
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]-(2,3-dimethylphenyl)methanone
CID 116639567
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 116639435
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
(2-methylphenyl)-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776068
[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 80658457
(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29339285
[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690
(2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone
CID 107982609
[2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 80677593
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone (CID 116639448) is [2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone?
The InChIKey is HAHFZRFIAZFZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-12-7-4-5-9-14(12)15(18)17-10-6-2-3-8-13(17)11-16/h4-5,7,9,13H,2-3,6,8,10-11H2,1H3.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone?
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone has a molecular weight of 310.23 g/mol, XLogP of 3.77, 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-methylphenyl)methanone is sourced from PubChem (CID 116639448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).