1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine

C18H22BrNO — CID 82956259

IUPAC1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(Br)ccc1Oc1ccccc1C(C)C
InChIInChI=1S/C18H22BrNO/c1-12(2)15-7-5-6-8-17(15)21-18-10-9-14(19)11-16(18)13(3)20-4/h5-13,20H,1-4H3
InChIKeyZVAKYHDBWLBXBZ-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.65
Rot. Bonds5

About 1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine

1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine (PubChem CID 82956259) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
PubChem CID82956259
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(Br)ccc1Oc1ccccc1C(C)C
InChIInChI=1S/C18H22BrNO/c1-12(2)15-7-5-6-8-17(15)21-18-10-9-14(19)11-16(18)13(3)20-4/h5-13,20H,1-4H3
InChIKeyZVAKYHDBWLBXBZ-UHFFFAOYSA-N
XLogP5.65
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 ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 82976372
1-[5-bromo-2-(2,3-dichlorophenoxy)phenyl]-N-methylethanamine
CID 82976139
1-[5-bromo-2-(2,4-dimethylphenoxy)phenyl]-N-methylethanamine
CID 82975637
1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine
CID 65430547
1-[5-bromo-2-(3,5-dichlorophenoxy)phenyl]-N-methylethanamine
CID 82976164
1-[2-(2-bromophenoxy)phenyl]-N-methylethanamine
CID 43284837
1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
CID 115402371
1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine
CID 106597369
1-[2-(2-bromo-4-methoxyphenoxy)phenyl]-N-methylethanamine
CID 104707855
4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid
CID 43364865
1-(5-bromo-2-cyclobutyloxyphenyl)-N-methylethanamine
CID 82976387
4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]benzamide
CID 82955481

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine (CID 82956259) is 1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine is CNC(C)c1cc(Br)ccc1Oc1ccccc1C(C)C.
What is the InChIKey of 1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine?
The InChIKey is ZVAKYHDBWLBXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-12(2)15-7-5-6-8-17(15)21-18-10-9-14(19)11-16(18)13(3)20-4/h5-13,20H,1-4H3.
What are the key properties of 1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine?
1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine has a molecular weight of 348.28 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 82956259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).