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

C18H20BrClN2 — CID 3773387

IUPAC1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
SMILESClc1ccccc1C(c1ccccc1Br)N1CCCNCC1
InChIInChI=1S/C18H20BrClN2/c19-16-8-3-1-6-14(16)18(15-7-2-4-9-17(15)20)22-12-5-10-21-11-13-22/h1-4,6-9,18,21H,5,10-13H2
InChIKeyLXACSRWFJVGQSI-UHFFFAOYSA-N
MW379.73 g/mol
LogP4.49
Rot. Bonds3

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

1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane (PubChem CID 3773387) has the molecular formula C18H20BrClN2 and a molecular weight of 379.73 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
PubChem CID3773387
Molecular FormulaC18H20BrClN2
Molecular Weight379.73 g/mol
Exact Mass378.05
IUPAC Name1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
SMILESClc1ccccc1C(c1ccccc1Br)N1CCCNCC1
InChIInChI=1S/C18H20BrClN2/c19-16-8-3-1-6-14(16)18(15-7-2-4-9-17(15)20)22-12-5-10-21-11-13-22/h1-4,6-9,18,21H,5,10-13H2
InChIKeyLXACSRWFJVGQSI-UHFFFAOYSA-N
XLogP4.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[bis(2-bromophenyl)methyl]-1,4-diazepane
CID 4295323
1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
CID 3736535
1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3826485
1-[(4-bromo-2,5-dimethoxyphenyl)-(2-chlorophenyl)methyl]piperazine
CID 4738644
1-[(2-bromophenyl)-(2-methylphenyl)methyl]piperazine
CID 3900303
1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3259309
1-[(2-bromophenyl)-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3490266
2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3609729
1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
CID 3453910
1-[(2-bromophenyl)-(2-ethoxyphenyl)methyl]piperazine
CID 3742579
1-[1-benzothiophen-3-yl-(2-bromophenyl)methyl]piperazine
CID 3947459
1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4584564

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane (CID 3773387) is 1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane is Clc1ccccc1C(c1ccccc1Br)N1CCCNCC1.
What is the InChIKey of 1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane?
The InChIKey is LXACSRWFJVGQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2/c19-16-8-3-1-6-14(16)18(15-7-2-4-9-17(15)20)22-12-5-10-21-11-13-22/h1-4,6-9,18,21H,5,10-13H2.
What are the key properties of 1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane?
1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane has a molecular weight of 379.73 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3773387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).