2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane

C14H18BrCl2N — CID 116638390

IUPAC2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane
SMILESClc1ccc(Cl)c(CN2CCCCCC2CBr)c1
InChIInChI=1S/C14H18BrCl2N/c15-9-13-4-2-1-3-7-18(13)10-11-8-12(16)5-6-14(11)17/h5-6,8,13H,1-4,7,9-10H2
InChIKeyOTJXYGWEWBPSQG-UHFFFAOYSA-N
MW351.12 g/mol
LogP5.13
Rot. Bonds3

About 2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane

2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane (PubChem CID 116638390) has the molecular formula C14H18BrCl2N and a molecular weight of 351.12 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane
PubChem CID116638390
Molecular FormulaC14H18BrCl2N
Molecular Weight351.12 g/mol
Exact Mass349.00
IUPAC Name2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane
SMILESClc1ccc(Cl)c(CN2CCCCCC2CBr)c1
InChIInChI=1S/C14H18BrCl2N/c15-9-13-4-2-1-3-7-18(13)10-11-8-12(16)5-6-14(11)17/h5-6,8,13H,1-4,7,9-10H2
InChIKeyOTJXYGWEWBPSQG-UHFFFAOYSA-N
XLogP5.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.12
LogP ≤ 55.13
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

[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanamine
CID 86329767
[(2R)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanol
CID 86329631
2-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine
CID 65318647
1-[1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 65318364
2-(bromomethyl)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidine
CID 102620187
[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 65321311
N-[[1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine
CID 65318410
3-[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 65321407
N-[[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine
CID 65317442
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
CID 116637812
N-[[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-2-amine
CID 65317396
2-(bromomethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
CID 80676168

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane?
The IUPAC name of 2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane (CID 116638390) is 2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane.
What is the SMILES notation for 2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane?
The canonical SMILES for 2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane is Clc1ccc(Cl)c(CN2CCCCCC2CBr)c1.
What is the InChIKey of 2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane?
The InChIKey is OTJXYGWEWBPSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrCl2N/c15-9-13-4-2-1-3-7-18(13)10-11-8-12(16)5-6-14(11)17/h5-6,8,13H,1-4,7,9-10H2.
What are the key properties of 2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane?
2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane has a molecular weight of 351.12 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane is sourced from PubChem (CID 116638390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).