1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane

C16H25BrN2O — CID 80668169

IUPAC1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane
SMILESBrCCN1CCCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C16H25BrN2O/c17-8-12-19-10-4-9-18(13-14-19)11-5-15-20-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2
InChIKeyKGICSVJCAKTSDW-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.86
Rot. Bonds7

About 1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane

1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane (PubChem CID 80668169) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane
PubChem CID80668169
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane
SMILESBrCCN1CCCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C16H25BrN2O/c17-8-12-19-10-4-9-18(13-14-19)11-5-15-20-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2
InChIKeyKGICSVJCAKTSDW-UHFFFAOYSA-N
XLogP2.86
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethyl)-4-(2-phenoxyethyl)piperazine
CID 80674242
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
4-(2-bromoethoxy)-1-(3-phenoxypropyl)piperidine
CID 82702024
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-(2-chloroethyl)-4-(2-phenoxyethyl)-1,4-diazepane
CID 63387533
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
1-(3-phenoxypropyl)piperazine
CID 2760351
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane (CID 80668169) is 1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane is BrCCN1CCCN(CCCOc2ccccc2)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane?
The InChIKey is KGICSVJCAKTSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c17-8-12-19-10-4-9-18(13-14-19)11-5-15-20-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2.
What are the key properties of 1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane?
1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane has a molecular weight of 341.29 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane is sourced from PubChem (CID 80668169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).