[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone

C16H22BrNO2 — CID 116639619

IUPAC[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCCCC2CBr)cc1
InChIInChI=1S/C16H22BrNO2/c1-2-20-15-9-7-13(8-10-15)16(19)18-11-5-3-4-6-14(18)12-17/h7-10,14H,2-6,11-12H2,1H3
InChIKeyKIXULWXXVXWEBS-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.87
Rot. Bonds4

About [2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone

[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone (PubChem CID 116639619) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone
PubChem CID116639619
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCCCC2CBr)cc1
InChIInChI=1S/C16H22BrNO2/c1-2-20-15-9-7-13(8-10-15)16(19)18-11-5-3-4-6-14(18)12-17/h7-10,14H,2-6,11-12H2,1H3
InChIKeyKIXULWXXVXWEBS-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.87
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

[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
(4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421593
[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74554954
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
[2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 116639422
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
CID 114022996
(4-ethoxyphenyl)-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone
CID 96573519
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone
CID 17013777
[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022943
[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 74554951

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone (CID 116639619) is [2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCCCCC2CBr)cc1.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is KIXULWXXVXWEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-2-20-15-9-7-13(8-10-15)16(19)18-11-5-3-4-6-14(18)12-17/h7-10,14H,2-6,11-12H2,1H3.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone?
[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 340.26 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 116639619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).