1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane

C18H21BrN2 — CID 3457794

IUPAC1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
SMILESBrc1cccc(C(c2ccccc2)N2CCCNCC2)c1
InChIInChI=1S/C18H21BrN2/c19-17-9-4-8-16(14-17)18(15-6-2-1-3-7-15)21-12-5-10-20-11-13-21/h1-4,6-9,14,18,20H,5,10-13H2
InChIKeyCMDGUWYYEAAUKL-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.83
Rot. Bonds3

About 1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane

1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane (PubChem CID 3457794) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
PubChem CID3457794
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC Name1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
SMILESBrc1cccc(C(c2ccccc2)N2CCCNCC2)c1
InChIInChI=1S/C18H21BrN2/c19-17-9-4-8-16(14-17)18(15-6-2-1-3-7-15)21-12-5-10-20-11-13-21/h1-4,6-9,14,18,20H,5,10-13H2
InChIKeyCMDGUWYYEAAUKL-UHFFFAOYSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[bis(3-bromophenyl)methyl]piperazine
CID 3761882
1-[(3-bromophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3682200
1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine
CID 3592490
1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane
CID 3745740
2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3398080
1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339
1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 5091302
1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 4271499
1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3759921
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3259924
1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3829385
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane (CID 3457794) is 1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane is Brc1cccc(C(c2ccccc2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane?
The InChIKey is CMDGUWYYEAAUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2/c19-17-9-4-8-16(14-17)18(15-6-2-1-3-7-15)21-12-5-10-20-11-13-21/h1-4,6-9,14,18,20H,5,10-13H2.
What are the key properties of 1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane?
1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane has a molecular weight of 345.28 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane is sourced from PubChem (CID 3457794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).