4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol

C15H22BrNO2 — CID 65074970

IUPAC4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol
SMILESCOc1ccc(CC2(O)CCCN(C)CC2)cc1Br
InChIInChI=1S/C15H22BrNO2/c1-17-8-3-6-15(18,7-9-17)11-12-4-5-14(19-2)13(16)10-12/h4-5,10,18H,3,6-9,11H2,1-2H3
InChIKeyWSBLWAYVRDRBFB-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.85
Rot. Bonds3

About 4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol

4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol (PubChem CID 65074970) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol
PubChem CID65074970
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol
SMILESCOc1ccc(CC2(O)CCCN(C)CC2)cc1Br
InChIInChI=1S/C15H22BrNO2/c1-17-8-3-6-15(18,7-9-17)11-12-4-5-14(19-2)13(16)10-12/h4-5,10,18H,3,6-9,11H2,1-2H3
InChIKeyWSBLWAYVRDRBFB-UHFFFAOYSA-N
XLogP2.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromophenyl)methyl]-1-methylpiperidin-4-ol
CID 60893357
1-[(3-bromo-4-methoxyphenyl)methyl]-3,5-dimethylcyclohexan-1-ol
CID 64735356
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclopentan-1-ol
CID 64514304
1-[(3-fluoro-4-methoxyphenyl)methyl]cyclobutan-1-ol
CID 79080855
4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol
CID 65153879
4-[(2-amino-4-pyridinyl)methyl]-1-methylazepan-4-ol
CID 65075442
4-[(5-chloro-2-methoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 65146901
3-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylazetidin-3-ol
CID 83823334
1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol
CID 63409095
3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol
CID 65327604
1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
CID 65282649
N-[(3-bromo-4-methoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 2838335

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol (CID 65074970) is 4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol is COc1ccc(CC2(O)CCCN(C)CC2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol?
The InChIKey is WSBLWAYVRDRBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-17-8-3-6-15(18,7-9-17)11-12-4-5-14(19-2)13(16)10-12/h4-5,10,18H,3,6-9,11H2,1-2H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol?
4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol has a molecular weight of 328.25 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol is sourced from PubChem (CID 65074970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).