1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine

C18H22BrNO — CID 107724832

IUPAC1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccccc1Oc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C18H22BrNO/c1-5-16(20-4)15-8-6-7-9-17(15)21-14-10-12(2)18(19)13(3)11-14/h6-11,16,20H,5H2,1-4H3
InChIKeyYNUWZNQIHMTINU-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.53
Rot. Bonds5

About 1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine

1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine (PubChem CID 107724832) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine
PubChem CID107724832
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccccc1Oc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C18H22BrNO/c1-5-16(20-4)15-8-6-7-9-17(15)21-14-10-12(2)18(19)13(3)11-14/h6-11,16,20H,5H2,1-4H3
InChIKeyYNUWZNQIHMTINU-UHFFFAOYSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine
CID 115995748
1-[2-(3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine
CID 115995554
1-[2-(3-methoxyphenoxy)phenyl]-N-methylpropan-1-amine
CID 115995535
1-[2-(2,4-dibromophenoxy)phenyl]-N-methylpropan-1-amine
CID 115995706
N-methyl-1-[2-(4-propylphenoxy)phenyl]propan-1-amine
CID 115995677
1-[2-[(5-chloro-3-pyridinyl)oxy]phenyl]-N-methylpropan-1-amine
CID 112678488
1-[2-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylpropan-1-amine
CID 63500622
1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine
CID 115995564
N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 107725294
1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine
CID 115995621
1-[2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]-N-methylpropan-1-amine
CID 63500974
1-(3-bromo-2-methylphenyl)-N-methylpropan-1-amine
CID 114979373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine?
The IUPAC name of 1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine (CID 107724832) is 1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine is CCC(NC)c1ccccc1Oc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine?
The InChIKey is YNUWZNQIHMTINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-5-16(20-4)15-8-6-7-9-17(15)21-14-10-12(2)18(19)13(3)11-14/h6-11,16,20H,5H2,1-4H3.
What are the key properties of 1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine?
1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine has a molecular weight of 348.28 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 107724832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).