1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane

C15H23BrN2O2 — CID 2845240

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane
SMILESCOc1cc(Br)c(CN2CCCN(C)CC2)cc1OC
InChIInChI=1S/C15H23BrN2O2/c1-17-5-4-6-18(8-7-17)11-12-9-14(19-2)15(20-3)10-13(12)16/h9-10H,4-8,11H2,1-3H3
InChIKeyCAPPZGDXDOBFFZ-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.60
Rot. Bonds4

About 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane (PubChem CID 2845240) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane
PubChem CID2845240
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane
SMILESCOc1cc(Br)c(CN2CCCN(C)CC2)cc1OC
InChIInChI=1S/C15H23BrN2O2/c1-17-5-4-6-18(8-7-17)11-12-9-14(19-2)15(20-3)10-13(12)16/h9-10H,4-8,11H2,1-3H3
InChIKeyCAPPZGDXDOBFFZ-UHFFFAOYSA-N
XLogP2.60
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane (CID 2845240) is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane is COc1cc(Br)c(CN2CCCN(C)CC2)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is CAPPZGDXDOBFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-17-5-4-6-18(8-7-17)11-12-9-14(19-2)15(20-3)10-13(12)16/h9-10H,4-8,11H2,1-3H3.
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane?
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 343.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 2845240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).