1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine

C17H20BrNO — CID 102773000

IUPAC1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COc2ccc(C)c(C)c2)c(Br)c1
InChIInChI=1S/C17H20BrNO/c1-12-4-7-16(8-13(12)2)20-11-15-6-5-14(10-19-3)9-17(15)18/h4-9,19H,10-11H2,1-3H3
InChIKeyCLANJWHWWSGYGX-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.36
Rot. Bonds5

About 1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine

1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine (PubChem CID 102773000) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
PubChem CID102773000
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COc2ccc(C)c(C)c2)c(Br)c1
InChIInChI=1S/C17H20BrNO/c1-12-4-7-16(8-13(12)2)20-11-15-6-5-14(10-19-3)9-17(15)18/h4-9,19H,10-11H2,1-3H3
InChIKeyCLANJWHWWSGYGX-UHFFFAOYSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-4-[(2,3-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 102772902
1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 102773941
methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate
CID 957502
1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457922
1-[3-bromo-4-[(2-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 102772944
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
2-bromo-4-[(3,4-dimethylphenoxy)methyl]-1-fluorobenzene
CID 63458365
1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine
CID 102773751
1-[3-(3,4-dimethylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105406718
N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102774021
N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773019
1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741857

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine (CID 102773000) is 1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine is CNCc1ccc(COc2ccc(C)c(C)c2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine?
The InChIKey is CLANJWHWWSGYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-12-4-7-16(8-13(12)2)20-11-15-6-5-14(10-19-3)9-17(15)18/h4-9,19H,10-11H2,1-3H3.
What are the key properties of 1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine?
1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine has a molecular weight of 334.26 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 102773000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).