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

C16H23BrN2O — CID 116639422

IUPAC[2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCCCC2CBr)cc1
InChIInChI=1S/C16H23BrN2O/c1-18(2)14-9-7-13(8-10-14)16(20)19-11-5-3-4-6-15(19)12-17/h7-10,15H,3-6,11-12H2,1-2H3
InChIKeyUEISDJOGGRNOOK-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.53
Rot. Bonds3

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

[2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 116639422) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID116639422
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name[2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCCCC2CBr)cc1
InChIInChI=1S/C16H23BrN2O/c1-18(2)14-9-7-13(8-10-14)16(20)19-11-5-3-4-6-15(19)12-17/h7-10,15H,3-6,11-12H2,1-2H3
InChIKeyUEISDJOGGRNOOK-UHFFFAOYSA-N
XLogP3.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.53
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-fluorophenyl)methanone
CID 116639648
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone
CID 116639619
1-[(3aS,9aR)-4-[4-(dimethylamino)benzoyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
CID 110136247
[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 74554951
[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74554954
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 80659471
[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
CID 114022996
[2-(bromomethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 80659559
(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639514
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone (CID 116639422) is [2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)N2CCCCCC2CBr)cc1.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is UEISDJOGGRNOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-18(2)14-9-7-13(8-10-14)16(20)19-11-5-3-4-6-15(19)12-17/h7-10,15H,3-6,11-12H2,1-2H3.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone?
[2-(bromomethyl)azepan-1-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 339.28 g/mol, XLogP of 3.53, 3 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-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 116639422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).