1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine

C17H20BrNO — CID 115995748

IUPAC1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccccc1Oc1ccc(Br)c(C)c1
InChIInChI=1S/C17H20BrNO/c1-4-16(19-3)14-7-5-6-8-17(14)20-13-9-10-15(18)12(2)11-13/h5-11,16,19H,4H2,1-3H3
InChIKeyOLRNTUXBXTZAML-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.22
Rot. Bonds5

About 1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine

1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine (PubChem CID 115995748) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine
PubChem CID115995748
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccccc1Oc1ccc(Br)c(C)c1
InChIInChI=1S/C17H20BrNO/c1-4-16(19-3)14-7-5-6-8-17(14)20-13-9-10-15(18)12(2)11-13/h5-11,16,19H,4H2,1-3H3
InChIKeyOLRNTUXBXTZAML-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine?
The IUPAC name of 1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine (CID 115995748) is 1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine is CCC(NC)c1ccccc1Oc1ccc(Br)c(C)c1.
What is the InChIKey of 1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine?
The InChIKey is OLRNTUXBXTZAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-4-16(19-3)14-7-5-6-8-17(14)20-13-9-10-15(18)12(2)11-13/h5-11,16,19H,4H2,1-3H3.
What are the key properties of 1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine?
1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine has a molecular weight of 334.26 g/mol, XLogP of 5.22, 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-methylphenoxy)phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 115995748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).