[3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine

C17H20BrNO — CID 82798328

IUPAC[3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine
SMILESCC(C)(C)c1ccc(Oc2ccc(CN)cc2Br)cc1
InChIInChI=1S/C17H20BrNO/c1-17(2,3)13-5-7-14(8-6-13)20-16-9-4-12(11-19)10-15(16)18/h4-10H,11,19H2,1-3H3
InChIKeyJPBHLRDQWIQCTJ-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.00
Rot. Bonds3

About [3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine

[3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine (PubChem CID 82798328) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is [3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine
PubChem CID82798328
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name[3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine
SMILESCC(C)(C)c1ccc(Oc2ccc(CN)cc2Br)cc1
InChIInChI=1S/C17H20BrNO/c1-17(2,3)13-5-7-14(8-6-13)20-16-9-4-12(11-19)10-15(16)18/h4-10H,11,19H2,1-3H3
InChIKeyJPBHLRDQWIQCTJ-UHFFFAOYSA-N
XLogP5.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-phenoxyphenyl)methanamine
CID 82797010
[3-(4-tert-butylphenoxy)-4-methylphenyl]methanamine
CID 105406659
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene
CID 107086858
(1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol
CID 78944751
[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]methanamine
CID 28966135
[4-(4-tert-butyl-2-methylphenoxy)-3-methylphenyl]methanamine
CID 63456904
[3-bromo-4-(2,4-dimethylphenoxy)phenyl]methanamine
CID 82797229
1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene
CID 100945891
2-bromo-1-[4-(bromomethyl)phenoxy]-4-methylbenzene
CID 107087378
[4-[2-bromo-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 115512002
[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]methanamine
CID 82797816

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine (CID 82798328) is [3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine is CC(C)(C)c1ccc(Oc2ccc(CN)cc2Br)cc1.
What is the InChIKey of [3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine?
The InChIKey is JPBHLRDQWIQCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-17(2,3)13-5-7-14(8-6-13)20-16-9-4-12(11-19)10-15(16)18/h4-10H,11,19H2,1-3H3.
What are the key properties of [3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine?
[3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine has a molecular weight of 334.26 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine is sourced from PubChem (CID 82798328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).