[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine

C17H20BrNO — CID 114889865

IUPAC[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine
SMILESCCC(C)c1ccccc1Oc1ccc(Br)cc1CN
InChIInChI=1S/C17H20BrNO/c1-3-12(2)15-6-4-5-7-17(15)20-16-9-8-14(18)10-13(16)11-19/h4-10,12H,3,11,19H2,1-2H3
InChIKeyVBCVFIWQAFKVBV-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.21
Rot. Bonds5

About [5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine

[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine (PubChem CID 114889865) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is [5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine
PubChem CID114889865
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine
SMILESCCC(C)c1ccccc1Oc1ccc(Br)cc1CN
InChIInChI=1S/C17H20BrNO/c1-3-12(2)15-6-4-5-7-17(15)20-16-9-8-14(18)10-13(16)11-19/h4-10,12H,3,11,19H2,1-2H3
InChIKeyVBCVFIWQAFKVBV-UHFFFAOYSA-N
XLogP5.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 82959280
4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene
CID 63566959
[4-(2-butan-2-ylphenoxy)-3-methylphenyl]methanamine
CID 63458562
(5-bromo-2-naphthalen-1-yloxyphenyl)methanamine
CID 114889861
[5-bromo-2-(4-bromo-2-methylphenoxy)phenyl]methanamine
CID 114889929
[5-bromo-2-[2-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 114889837
(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 63541744
1-[2-(4-bromo-2-propan-2-ylphenoxy)phenyl]propan-2-amine
CID 115402935
3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid
CID 82789766
1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 82976372
(1R)-1-[2-(2-butan-2-ylphenoxy)-5-fluorophenyl]ethanol
CID 63541276
4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene
CID 107087329

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine?
The IUPAC name of [5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine (CID 114889865) is [5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine.
What is the SMILES notation for [5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine?
The canonical SMILES for [5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine is CCC(C)c1ccccc1Oc1ccc(Br)cc1CN.
What is the InChIKey of [5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine?
The InChIKey is VBCVFIWQAFKVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-12(2)15-6-4-5-7-17(15)20-16-9-8-14(18)10-13(16)11-19/h4-10,12H,3,11,19H2,1-2H3.
What are the key properties of [5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine?
[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine has a molecular weight of 334.26 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine is sourced from PubChem (CID 114889865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).