[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone

C15H19Br2NO — CID 116639435

IUPAC[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CCCCCC1CBr
InChIInChI=1S/C15H19Br2NO/c1-11-13(7-5-8-14(11)17)15(19)18-9-4-2-3-6-12(18)10-16/h5,7-8,12H,2-4,6,9-10H2,1H3
InChIKeyKQFYSYCIWJFZQI-UHFFFAOYSA-N
MW389.13 g/mol
LogP4.54
Rot. Bonds2

About [2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone

[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone (PubChem CID 116639435) has the molecular formula C15H19Br2NO and a molecular weight of 389.13 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
PubChem CID116639435
Molecular FormulaC15H19Br2NO
Molecular Weight389.13 g/mol
Exact Mass386.98
IUPAC Name[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CCCCCC1CBr
InChIInChI=1S/C15H19Br2NO/c1-11-13(7-5-8-14(11)17)15(19)18-9-4-2-3-6-12(18)10-16/h5,7-8,12H,2-4,6,9-10H2,1H3
InChIKeyKQFYSYCIWJFZQI-UHFFFAOYSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.13
LogP ≤ 54.54
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
[(2S)-2-(aminomethyl)piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513776
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119633395
(3-bromo-2-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484495
3-amino-N-[[1-(3-bromo-2-methylbenzoyl)piperidin-2-yl]methyl]propanamide
CID 120579999
(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 114561150
[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 80658457
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116640061
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
(2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone
CID 107982609

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone (CID 116639435) is [2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone is Cc1c(Br)cccc1C(=O)N1CCCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone?
The InChIKey is KQFYSYCIWJFZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO/c1-11-13(7-5-8-14(11)17)15(19)18-9-4-2-3-6-12(18)10-16/h5,7-8,12H,2-4,6,9-10H2,1H3.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone?
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone has a molecular weight of 389.13 g/mol, XLogP of 4.54, 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]-(3-bromo-2-methylphenyl)methanone is sourced from PubChem (CID 116639435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).