1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane

C15H22BrClN2O — CID 63387700

IUPAC1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane
SMILESClCCN1CCCN(CCOc2cccc(Br)c2)CC1
InChIInChI=1S/C15H22BrClN2O/c16-14-3-1-4-15(13-14)20-12-11-19-7-2-6-18(8-5-17)9-10-19/h1,3-4,13H,2,5-12H2
InChIKeyZMLOBEKTYDJIKK-UHFFFAOYSA-N
MW361.71 g/mol
LogP3.07
Rot. Bonds6

About 1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane

1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane (PubChem CID 63387700) has the molecular formula C15H22BrClN2O and a molecular weight of 361.71 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane
PubChem CID63387700
Molecular FormulaC15H22BrClN2O
Molecular Weight361.71 g/mol
Exact Mass360.06
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane
SMILESClCCN1CCCN(CCOc2cccc(Br)c2)CC1
InChIInChI=1S/C15H22BrClN2O/c16-14-3-1-4-15(13-14)20-12-11-19-7-2-6-18(8-5-17)9-10-19/h1,3-4,13H,2,5-12H2
InChIKeyZMLOBEKTYDJIKK-UHFFFAOYSA-N
XLogP3.07
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-1-yl]ethanol
CID 63309734
1-(2-chloroethyl)-4-(2-phenoxyethyl)-1,4-diazepane
CID 63387533
4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane
CID 54971594
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
3-[2-(3-bromophenoxy)ethyl]-3-azaspiro[5.5]undecane
CID 63456840
2-[2-(3-bromophenoxy)ethyl]-1,3-dihydroisoindole
CID 62205043
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113336045
4-(1-bromoethyl)-1-[2-(3-bromophenoxy)ethyl]piperidine
CID 106838322
1-[2-(3-bromophenoxy)ethyl]piperidine-4-carboxamide
CID 9442914
1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine
CID 62959239

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane (CID 63387700) is 1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane is ClCCN1CCCN(CCOc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane?
The InChIKey is ZMLOBEKTYDJIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN2O/c16-14-3-1-4-15(13-14)20-12-11-19-7-2-6-18(8-5-17)9-10-19/h1,3-4,13H,2,5-12H2.
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane?
1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane has a molecular weight of 361.71 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane is sourced from PubChem (CID 63387700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).