1-[bis(4-bromophenyl)methyl]-1,4-diazepane

C18H20Br2N2 — CID 3760339

IUPAC1-[bis(4-bromophenyl)methyl]-1,4-diazepane
SMILESBrc1ccc(C(c2ccc(Br)cc2)N2CCCNCC2)cc1
InChIInChI=1S/C18H20Br2N2/c19-16-6-2-14(3-7-16)18(15-4-8-17(20)9-5-15)22-12-1-10-21-11-13-22/h2-9,18,21H,1,10-13H2
InChIKeyAQVAISCYZBQYGI-UHFFFAOYSA-N
MW424.18 g/mol
LogP4.60
Rot. Bonds3

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

1-[bis(4-bromophenyl)methyl]-1,4-diazepane (PubChem CID 3760339) has the molecular formula C18H20Br2N2 and a molecular weight of 424.18 g/mol. Its IUPAC name is 1-[bis(4-bromophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[bis(4-bromophenyl)methyl]-1,4-diazepane
PubChem CID3760339
Molecular FormulaC18H20Br2N2
Molecular Weight424.18 g/mol
Exact Mass422.00
IUPAC Name1-[bis(4-bromophenyl)methyl]-1,4-diazepane
SMILESBrc1ccc(C(c2ccc(Br)cc2)N2CCCNCC2)cc1
InChIInChI=1S/C18H20Br2N2/c19-16-6-2-14(3-7-16)18(15-4-8-17(20)9-5-15)22-12-1-10-21-11-13-22/h2-9,18,21H,1,10-13H2
InChIKeyAQVAISCYZBQYGI-UHFFFAOYSA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.18
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane
CID 3695697
1-[1-(4-bromophenyl)ethyl]-1,4-diazepane
CID 3804536
1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
CID 3736535
1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane
CID 3745740
1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
CID 3457794
1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3759921
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 4264818
1-[(4-bromophenyl)-phenylmethyl]pyrrolidine
CID 53217465
1-[(4-bromophenyl)-(2,3-dichlorophenyl)methyl]piperazine
CID 4267301
1-[(3-bromophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3682200
1-[(4-bromophenyl)-(3-methoxyphenyl)methyl]piperazine
CID 3836641
1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3808845

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-bromophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[bis(4-bromophenyl)methyl]-1,4-diazepane (CID 3760339) is 1-[bis(4-bromophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[bis(4-bromophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[bis(4-bromophenyl)methyl]-1,4-diazepane is Brc1ccc(C(c2ccc(Br)cc2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[bis(4-bromophenyl)methyl]-1,4-diazepane?
The InChIKey is AQVAISCYZBQYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2N2/c19-16-6-2-14(3-7-16)18(15-4-8-17(20)9-5-15)22-12-1-10-21-11-13-22/h2-9,18,21H,1,10-13H2.
What are the key properties of 1-[bis(4-bromophenyl)methyl]-1,4-diazepane?
1-[bis(4-bromophenyl)methyl]-1,4-diazepane has a molecular weight of 424.18 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-bromophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3760339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).