1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane

C14H21BrN2O — CID 763077

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(C)CC2)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-16-6-3-7-17(9-8-16)11-12-4-5-14(18-2)13(15)10-12/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyUXUKHRUTQXGGFD-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.60
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane

1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane (PubChem CID 763077) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane
PubChem CID763077
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(C)CC2)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-16-6-3-7-17(9-8-16)11-12-4-5-14(18-2)13(15)10-12/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyUXUKHRUTQXGGFD-UHFFFAOYSA-N
XLogP2.60
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Methoxybenzyl)azepane
CID 763595
(2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane
CID 132609385
(2R)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane
CID 137632769
1-(5-Bromo-2,4-dimethoxybenzyl)-4-methyl-1,4-diazepane
CID 763191
1-(5-Bromo-2-methoxybenzyl)azepane
CID 764311
1-(3-Bromo-4-methoxybenzyl)azepane
CID 764598
1-[(3-Bromo-4-methoxyphenyl)carbonothioyl]pyrrolidine
CID 800067
1-(4-Ethoxybenzyl)-4-methyl-1,4-diazepane
CID 763664
1-(3-Bromo-4-methoxybenzyl)-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine
CID 2845226
3-(2,6-dibromo-4-((dimethylamino)methyl)phenoxy)-N,N-dimethylpropan-1-amine
CID 44407728
4-[(3-Bromo-4-methoxyphenyl)methyl]morpholine
CID 3142363
1-((4-Methoxyphenyl)methyl)-1,4-diazepane
CID 428506

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane (CID 763077) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane is COc1ccc(CN2CCCN(C)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is UXUKHRUTQXGGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-16-6-3-7-17(9-8-16)11-12-4-5-14(18-2)13(15)10-12/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane?
1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 313.24 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 763077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).