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

C17H20BrNO — CID 107726916

IUPAC1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine
SMILESCc1cc(Oc2ccc(CC(C)N)cc2)cc(C)c1Br
InChIInChI=1S/C17H20BrNO/c1-11-8-16(9-12(2)17(11)18)20-15-6-4-14(5-7-15)10-13(3)19/h4-9,13H,10,19H2,1-3H3
InChIKeyPOSIVJRLLAYKET-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.75
Rot. Bonds4

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

1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine (PubChem CID 107726916) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine
PubChem CID107726916
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine
SMILESCc1cc(Oc2ccc(CC(C)N)cc2)cc(C)c1Br
InChIInChI=1S/C17H20BrNO/c1-11-8-16(9-12(2)17(11)18)20-15-6-4-14(5-7-15)10-13(3)19/h4-9,13H,10,19H2,1-3H3
InChIKeyPOSIVJRLLAYKET-UHFFFAOYSA-N
XLogP4.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(4-bromo-3,5-dimethylphenoxy)-3-pyridinyl]propan-2-amine
CID 107726928
2-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]ethanamine
CID 107726956
1-[4-(3,5-difluorophenoxy)phenyl]propan-2-amine
CID 63802154
1-[4-[4-(4-chlorophenoxy)phenoxy]phenyl]propan-2-amine
CID 143625777
1-[4-(2-methylphenoxy)phenyl]propan-2-amine
CID 63803790
1-[4-(3-chlorophenoxy)phenyl]propan-2-amine
CID 63803972
1-[2-(4-bromo-3,5-dimethylphenoxy)-5-fluorophenyl]propan-2-amine
CID 107726942
1-[4-(4-butan-2-ylphenoxy)phenyl]propan-2-amine
CID 107668862
1-[4-(4-ethylphenoxy)-3-methylphenyl]propan-2-amine
CID 63817540
1-(3-bromo-4-methylphenyl)propan-2-amine
CID 83710327
1-[4-(4-fluorophenoxy)-2-methylphenyl]propan-2-amine
CID 63801756
1-[4-(4-chloro-3,5-dimethylphenoxy)-3-methylphenyl]propan-2-amine
CID 63803663

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine (CID 107726916) is 1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine is Cc1cc(Oc2ccc(CC(C)N)cc2)cc(C)c1Br.
What is the InChIKey of 1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine?
The InChIKey is POSIVJRLLAYKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-11-8-16(9-12(2)17(11)18)20-15-6-4-14(5-7-15)10-13(3)19/h4-9,13H,10,19H2,1-3H3.
What are the key properties of 1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine?
1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine has a molecular weight of 334.26 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3,5-dimethylphenoxy)phenyl]propan-2-amine is sourced from PubChem (CID 107726916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).