1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine

C17H20BrNO — CID 63802120

IUPAC1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1Oc1ccc(C)cc1Br
InChIInChI=1S/C17H20BrNO/c1-3-14(19)11-13-6-4-5-7-16(13)20-17-9-8-12(2)10-15(17)18/h4-10,14H,3,11,19H2,1-2H3
InChIKeyXTVKHABTIYPAMY-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.83
Rot. Bonds5

About 1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine

1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine (PubChem CID 63802120) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine
PubChem CID63802120
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1Oc1ccc(C)cc1Br
InChIInChI=1S/C17H20BrNO/c1-3-14(19)11-13-6-4-5-7-16(13)20-17-9-8-12(2)10-15(17)18/h4-10,14H,3,11,19H2,1-2H3
InChIKeyXTVKHABTIYPAMY-UHFFFAOYSA-N
XLogP4.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-methylphenoxy)phenyl]butan-2-amine;hydrochloride
CID 170889351
1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine
CID 107661682
1-[2-(4-bromo-2-fluorophenoxy)phenyl]butan-2-amine
CID 63815769
1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride
CID 170889352
1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine
CID 114677108
1-(2-phenoxyphenyl)butan-2-amine
CID 63803280
1-(2-bromo-4-methylphenyl)butan-2-amine;hydrochloride
CID 170889223
1-[2-(2-fluoro-3-methylphenoxy)phenyl]butan-2-amine
CID 107661732
(1R)-1-[2-(2-bromo-4-methylphenoxy)phenyl]propan-1-ol
CID 103960518
1-[2-[(4-methylphenyl)methoxy]phenyl]butan-2-amine
CID 60908081
1-[5-chloro-2-(2-chloro-4-methylphenoxy)phenyl]butan-2-amine
CID 114863152
1-[5-chloro-2-(2-methylphenoxy)phenyl]butan-2-amine
CID 114862910

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine (CID 63802120) is 1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine is CCC(N)Cc1ccccc1Oc1ccc(C)cc1Br.
What is the InChIKey of 1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine?
The InChIKey is XTVKHABTIYPAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-14(19)11-13-6-4-5-7-16(13)20-17-9-8-12(2)10-15(17)18/h4-10,14H,3,11,19H2,1-2H3.
What are the key properties of 1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine?
1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine has a molecular weight of 334.26 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine is sourced from PubChem (CID 63802120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).