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

C18H20BrClN2 — CID 3736535

IUPAC1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
SMILESClc1ccccc1C(c1ccc(Br)cc1)N1CCCNCC1
InChIInChI=1S/C18H20BrClN2/c19-15-8-6-14(7-9-15)18(16-4-1-2-5-17(16)20)22-12-3-10-21-11-13-22/h1-2,4-9,18,21H,3,10-13H2
InChIKeyHQUXZJKUOKEBMA-UHFFFAOYSA-N
MW379.73 g/mol
LogP4.49
Rot. Bonds3

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

1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane (PubChem CID 3736535) has the molecular formula C18H20BrClN2 and a molecular weight of 379.73 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
PubChem CID3736535
Molecular FormulaC18H20BrClN2
Molecular Weight379.73 g/mol
Exact Mass378.05
IUPAC Name1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
SMILESClc1ccccc1C(c1ccc(Br)cc1)N1CCCNCC1
InChIInChI=1S/C18H20BrClN2/c19-15-8-6-14(7-9-15)18(16-4-1-2-5-17(16)20)22-12-3-10-21-11-13-22/h1-2,4-9,18,21H,3,10-13H2
InChIKeyHQUXZJKUOKEBMA-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-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
CID 3773387
1-[(4-bromophenyl)-(2,3-dichlorophenyl)methyl]piperazine
CID 4267301
1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339
1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3259309
1-[(2-chlorophenyl)-(4-fluorophenyl)methyl]azetidine
CID 141103100
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3769891
1-[(2-chlorophenyl)-(3,4-dimethylphenyl)methyl]piperazine
CID 4738612
1-[bis(2-bromophenyl)methyl]-1,4-diazepane
CID 4295323
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 4264818
1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane
CID 3745740
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
CID 3575085
1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
CID 3457794

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane (CID 3736535) is 1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane is Clc1ccccc1C(c1ccc(Br)cc1)N1CCCNCC1.
What is the InChIKey of 1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane?
The InChIKey is HQUXZJKUOKEBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2/c19-15-8-6-14(7-9-15)18(16-4-1-2-5-17(16)20)22-12-3-10-21-11-13-22/h1-2,4-9,18,21H,3,10-13H2.
What are the key properties of 1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane?
1-[(4-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-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3736535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).