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

C16H24BrNO — CID 65282649

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
SMILESCOc1ccc(CN2CCCC(C)(C)CC2)cc1Br
InChIInChI=1S/C16H24BrNO/c1-16(2)7-4-9-18(10-8-16)12-13-5-6-15(19-3)14(17)11-13/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyPMRLJZJCCJVVMZ-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.47
Rot. Bonds3

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

1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane (PubChem CID 65282649) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
PubChem CID65282649
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
SMILESCOc1ccc(CN2CCCC(C)(C)CC2)cc1Br
InChIInChI=1S/C16H24BrNO/c1-16(2)7-4-9-18(10-8-16)12-13-5-6-15(19-3)14(17)11-13/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyPMRLJZJCCJVVMZ-UHFFFAOYSA-N
XLogP4.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol
CID 82981011
[4-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 106785590
1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one
CID 65284291
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
CID 6456105
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
[5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 65338758
1-[(3-bromo-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 60969227
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
CID 113235650
1-[(3-bromo-4-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150971
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane (CID 65282649) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane is COc1ccc(CN2CCCC(C)(C)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane?
The InChIKey is PMRLJZJCCJVVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-16(2)7-4-9-18(10-8-16)12-13-5-6-15(19-3)14(17)11-13/h5-6,11H,4,7-10,12H2,1-3H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane?
1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane has a molecular weight of 326.28 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane is sourced from PubChem (CID 65282649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).