2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine

C18H22BrNO — CID 105350906

IUPAC2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine
SMILESCNCC(C)c1ccc(COc2ccc(Br)cc2C)cc1
InChIInChI=1S/C18H22BrNO/c1-13-10-17(19)8-9-18(13)21-12-15-4-6-16(7-5-15)14(2)11-20-3/h4-10,14,20H,11-12H2,1-3H3
InChIKeyVDENIBSLBFKFRU-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.66
Rot. Bonds6

About 2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine

2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine (PubChem CID 105350906) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine
PubChem CID105350906
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine
SMILESCNCC(C)c1ccc(COc2ccc(Br)cc2C)cc1
InChIInChI=1S/C18H22BrNO/c1-13-10-17(19)8-9-18(13)21-12-15-4-6-16(7-5-15)14(2)11-20-3/h4-10,14,20H,11-12H2,1-3H3
InChIKeyVDENIBSLBFKFRU-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine
CID 105350753
2-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine
CID 107661159
2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine
CID 105351011
1-(4-bromo-2-methylphenoxy)-3-(methylamino)propan-2-ol
CID 63216610
N-methyl-2-[4-(phenoxymethyl)phenyl]propan-1-amine
CID 105350614
1-[4-[(5-bromo-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 107285914
4-bromo-2-methyl-1-(4-methylpentoxy)benzene
CID 83156668
[4-[(2-methyl-4-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 169301996
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 82089007
2-bromo-5-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 115557546
5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
CID 65430532
2-[4-[(4-fluorophenoxy)methyl]phenyl]-N-methylpropan-1-amine
CID 105350603

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine?
The IUPAC name of 2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine (CID 105350906) is 2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine is CNCC(C)c1ccc(COc2ccc(Br)cc2C)cc1.
What is the InChIKey of 2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine?
The InChIKey is VDENIBSLBFKFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-13-10-17(19)8-9-18(13)21-12-15-4-6-16(7-5-15)14(2)11-20-3/h4-10,14,20H,11-12H2,1-3H3.
What are the key properties of 2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine?
2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine has a molecular weight of 348.28 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 105350906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).