1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine

C18H22BrNO — CID 102947591

IUPAC1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OCc1ccc(C)c(C)c1
InChIInChI=1S/C18H22BrNO/c1-12-5-6-15(9-13(12)2)11-21-18-10-16(19)7-8-17(18)14(3)20-4/h5-10,14,20H,11H2,1-4H3
InChIKeyCQHGOQARHKMTDV-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.93
Rot. Bonds5

About 1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine

1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine (PubChem CID 102947591) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine
PubChem CID102947591
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OCc1ccc(C)c(C)c1
InChIInChI=1S/C18H22BrNO/c1-12-5-6-15(9-13(12)2)11-21-18-10-16(19)7-8-17(18)14(3)20-4/h5-10,14,20H,11H2,1-4H3
InChIKeyCQHGOQARHKMTDV-UHFFFAOYSA-N
XLogP4.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 102947327
1-[4-bromo-2-(5-bromo-2-methylphenoxy)phenyl]-N-methylethanamine
CID 107284810
1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine
CID 102947422
1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947360
1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine
CID 102947565
1-[4-bromo-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]-N-methylethanamine
CID 102947315
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 82975373
1-[4-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-methylethanamine
CID 102947520
1-[4-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947555
1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-N-methylethanamine
CID 82975510
3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82976384
1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine
CID 102947338

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine (CID 102947591) is 1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine is CNC(C)c1ccc(Br)cc1OCc1ccc(C)c(C)c1.
What is the InChIKey of 1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine?
The InChIKey is CQHGOQARHKMTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-12-5-6-15(9-13(12)2)11-21-18-10-16(19)7-8-17(18)14(3)20-4/h5-10,14,20H,11H2,1-4H3.
What are the key properties of 1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine?
1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine has a molecular weight of 348.28 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine is sourced from PubChem (CID 102947591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).