4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one

C15H20BrNO2 — CID 79120433

IUPAC4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
SMILESCOc1ccc(CN(C)C2CCC(=O)CC2)cc1Br
InChIInChI=1S/C15H20BrNO2/c1-17(12-4-6-13(18)7-5-12)10-11-3-8-15(19-2)14(16)9-11/h3,8-9,12H,4-7,10H2,1-2H3
InChIKeyAXEGNUHJOGOEMQ-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.40
Rot. Bonds4

About 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one

4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one (PubChem CID 79120433) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
PubChem CID79120433
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
SMILESCOc1ccc(CN(C)C2CCC(=O)CC2)cc1Br
InChIInChI=1S/C15H20BrNO2/c1-17(12-4-6-13(18)7-5-12)10-11-3-8-15(19-2)14(16)9-11/h3,8-9,12H,4-7,10H2,1-2H3
InChIKeyAXEGNUHJOGOEMQ-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79119947
N-[(3-bromo-4-methoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 2838335
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-ol
CID 115149526
4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
CID 83262616
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120330
4-[(3-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79119525
4-[(2-bromo-5-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120425
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylcyclohexanamine
CID 60687002
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224072
4-[methyl(naphthalen-2-ylmethyl)amino]cyclohexan-1-one
CID 117039753
N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine
CID 80670003

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one (CID 79120433) is 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one is COc1ccc(CN(C)C2CCC(=O)CC2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one?
The InChIKey is AXEGNUHJOGOEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-17(12-4-6-13(18)7-5-12)10-11-3-8-15(19-2)14(16)9-11/h3,8-9,12H,4-7,10H2,1-2H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one?
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one has a molecular weight of 326.23 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one is sourced from PubChem (CID 79120433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).