1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine

C17H19BrFNO — CID 64856145

IUPAC1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine
SMILESCCC(N)C(Oc1cc(C)ccc1F)c1cccc(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-3-15(20)17(12-5-4-6-13(18)10-12)21-16-9-11(2)7-8-14(16)19/h4-10,15,17H,3,20H2,1-2H3
InChIKeyXNBHMWJPXUSHNE-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.75
Rot. Bonds5

About 1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine

1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine (PubChem CID 64856145) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine
PubChem CID64856145
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine
SMILESCCC(N)C(Oc1cc(C)ccc1F)c1cccc(Br)c1
InChIInChI=1S/C17H19BrFNO/c1-3-15(20)17(12-5-4-6-13(18)10-12)21-16-9-11(2)7-8-14(16)19/h4-10,15,17H,3,20H2,1-2H3
InChIKeyXNBHMWJPXUSHNE-UHFFFAOYSA-N
XLogP4.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-5-methylphenoxy)-1-(4-methylphenyl)butan-2-amine
CID 64855572
1-(3-bromophenyl)-1-(2,3-difluorophenoxy)butan-2-amine
CID 63038140
1-(3-bromophenyl)-1-(4-chloro-2-methylphenoxy)butan-2-amine
CID 63458623
1-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)butan-2-amine
CID 63460868
1-(2-bromophenoxy)-1-(3-bromophenyl)butan-2-amine
CID 63460434
1-(2-chloro-4-methylphenoxy)-1-(3-fluorophenyl)butan-2-amine
CID 62669549
1-(4-bromo-2-methylphenoxy)-1-(3-methylphenyl)butan-2-amine
CID 63459593
1-(2-fluoro-5-methylphenoxy)-1-(2-fluorophenyl)butan-2-amine
CID 64853420
1-(5-bromo-2-fluorophenoxy)-1-(4-chlorophenyl)butan-2-amine
CID 114671911
1-(3-bromophenyl)-1-(2-iodophenoxy)butan-2-amine
CID 63459762
1-(2-fluoro-5-methylphenoxy)-1-(2-methylphenyl)butan-2-amine
CID 64854999
1-(2-chloro-5-methylphenoxy)-1-(3-methylphenyl)butan-2-amine
CID 63460298

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine (CID 64856145) is 1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine is CCC(N)C(Oc1cc(C)ccc1F)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine?
The InChIKey is XNBHMWJPXUSHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-15(20)17(12-5-4-6-13(18)10-12)21-16-9-11(2)7-8-14(16)19/h4-10,15,17H,3,20H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine?
1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine has a molecular weight of 352.25 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-(2-fluoro-5-methylphenoxy)butan-2-amine is sourced from PubChem (CID 64856145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).