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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Related Compounds

1-(3,4-Dimethoxybenzyl)azepane
CID 751003
4-(1-Azepanylmethyl)-2-bromo-6-methoxyphenol
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1-[Bis(4-fluoro-phenyl)-methyl]-4-(2-bromo-4,5-dimethoxy-benzyl)-piperazine
CID 44414019
N-(2-bromo-4-isopropoxy-5-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]amine
CID 23723120
N'-[2-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-N,N-dimethyl-1,2-ethanediamine dihydrochloride
CID 16189754
((2-Bromo-4,5-dimethoxyphenyl)methyl)(methyl)amine hydrochloride
CID 2852809
N-(2-bromo-4,5-dimethoxybenzyl)-2-(4-fluorophenyl)ethanamine
CID 2163853
N-(2-bromo-4,5-diethoxybenzyl)-1-butanamine hydrochloride
CID 2950940
2-[4-[(6-Bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol
CID 51629102
(3,4-Dimethoxybenzyl)[2-(dimethylamino)ethyl]methylamine
CID 779156
(2-Bromo-4,5-dimethoxyphenyl)methanamine hydrochloride
CID 50988584
2-Bromo-6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 751750

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).