1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane

C15H21BrClNO — CID 116638587

IUPAC1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane
SMILESClCC1CCCCCN1CCOc1ccc(Br)cc1
InChIInChI=1S/C15H21BrClNO/c16-13-5-7-15(8-6-13)19-11-10-18-9-3-1-2-4-14(18)12-17/h5-8,14H,1-4,9-12H2
InChIKeyULCPJIHOAXPOOT-UHFFFAOYSA-N
MW346.70 g/mol
LogP4.31
Rot. Bonds5

About 1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane

1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane (PubChem CID 116638587) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane
PubChem CID116638587
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane
SMILESClCC1CCCCCN1CCOc1ccc(Br)cc1
InChIInChI=1S/C15H21BrClNO/c16-13-5-7-15(8-6-13)19-11-10-18-9-3-1-2-4-14(18)12-17/h5-8,14H,1-4,9-12H2
InChIKeyULCPJIHOAXPOOT-UHFFFAOYSA-N
XLogP4.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 54.31
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

N-[[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]methyl]cyclopropanamine
CID 62580767
methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate
CID 61360606
1-[1-[2-(4-bromophenoxy)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 54986156
1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine
CID 63386874
1-[2-(4-bromophenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82751108
[1-[2-(4-propoxyphenoxy)ethyl]piperidin-2-yl]methanol
CID 60684684
4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile
CID 115642546
[1-[2-[4-(aminomethyl)phenoxy]ethyl]azepan-2-yl]methanol
CID 116634275
2-(chloromethyl)-1-(2-methoxyethyl)piperidine
CID 63386615
1-[2-(4-bromophenoxy)ethyl]-2,4-dimethyl-1,4-diazepane
CID 114087188
1-[2-(4-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]piperidine
CID 70113962
2-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidine
CID 113427471

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane (CID 116638587) is 1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane is ClCC1CCCCCN1CCOc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane?
The InChIKey is ULCPJIHOAXPOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c16-13-5-7-15(8-6-13)19-11-10-18-9-3-1-2-4-14(18)12-17/h5-8,14H,1-4,9-12H2.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane?
1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane has a molecular weight of 346.70 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane is sourced from PubChem (CID 116638587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).