1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane

C14H20BrClN2 — CID 80667202

IUPAC1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane
SMILESClc1ccc(CN2CCCN(CCBr)CC2)cc1
InChIInChI=1S/C14H20BrClN2/c15-6-9-17-7-1-8-18(11-10-17)12-13-2-4-14(16)5-3-13/h2-5H,1,6-12H2
InChIKeyPQSQNGJYZSENFW-UHFFFAOYSA-N
MW331.69 g/mol
LogP3.24
Rot. Bonds4

About 1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane

1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane (PubChem CID 80667202) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane
PubChem CID80667202
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC Name1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane
SMILESClc1ccc(CN2CCCN(CCBr)CC2)cc1
InChIInChI=1S/C14H20BrClN2/c15-6-9-17-7-1-8-18(11-10-17)12-13-2-4-14(16)5-3-13/h2-5H,1,6-12H2
InChIKeyPQSQNGJYZSENFW-UHFFFAOYSA-N
XLogP3.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 53.24
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

1-[(4-chlorophenyl)methyl]-4-propylpiperazine
CID 22196915
1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine
CID 80674464
1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 80675337
1-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)methyl]piperazine;dihydrochloride
CID 21275288
3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol
CID 23441029
1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 103041322
1-[2-(4-chlorophenyl)ethyl]pyrrolidine
CID 22364204
1-[(4-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine
CID 877900
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone
CID 106689935
1-[(4-chlorophenyl)methyl]-4,4-difluoropiperidine
CID 165493052

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane (CID 80667202) is 1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane is Clc1ccc(CN2CCCN(CCBr)CC2)cc1.
What is the InChIKey of 1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane?
The InChIKey is PQSQNGJYZSENFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2/c15-6-9-17-7-1-8-18(11-10-17)12-13-2-4-14(16)5-3-13/h2-5H,1,6-12H2.
What are the key properties of 1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane?
1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane has a molecular weight of 331.69 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 80667202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).