1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine

C17H21BrN2O — CID 115962767

IUPAC1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine
SMILESCc1cc(Br)cc(CC(C)N)c1OCCc1ccncc1
InChIInChI=1S/C17H21BrN2O/c1-12-9-16(18)11-15(10-13(2)19)17(12)21-8-5-14-3-6-20-7-4-14/h3-4,6-7,9,11,13H,5,8,10,19H2,1-2H3
InChIKeyXAJVFZIXZIBOMY-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.66
Rot. Bonds6

About 1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine

1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine (PubChem CID 115962767) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine
PubChem CID115962767
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine
SMILESCc1cc(Br)cc(CC(C)N)c1OCCc1ccncc1
InChIInChI=1S/C17H21BrN2O/c1-12-9-16(18)11-15(10-13(2)19)17(12)21-8-5-14-3-6-20-7-4-14/h3-4,6-7,9,11,13H,5,8,10,19H2,1-2H3
InChIKeyXAJVFZIXZIBOMY-UHFFFAOYSA-N
XLogP3.66
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
CID 112621728
1-[5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115962784
1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
CID 115962897
1-[2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine
CID 54930799
1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine
CID 103181908
1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728477
1-[5-bromo-3-methyl-2-(1,3-thiazol-2-ylmethoxy)phenyl]propan-2-amine
CID 112621719
1-[5-bromo-3-methyl-2-(thiophen-3-ylmethoxy)phenyl]propan-2-amine
CID 112621695

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine (CID 115962767) is 1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine is Cc1cc(Br)cc(CC(C)N)c1OCCc1ccncc1.
What is the InChIKey of 1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine?
The InChIKey is XAJVFZIXZIBOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-12-9-16(18)11-15(10-13(2)19)17(12)21-8-5-14-3-6-20-7-4-14/h3-4,6-7,9,11,13H,5,8,10,19H2,1-2H3.
What are the key properties of 1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine?
1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine has a molecular weight of 349.27 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 115962767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).