[3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine

C18H22BrNO — CID 102773238

IUPAC[3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine
SMILESCCC(C)c1ccccc1OCc1ccc(CN)cc1Br
InChIInChI=1S/C18H22BrNO/c1-3-13(2)16-6-4-5-7-18(16)21-12-15-9-8-14(11-20)10-17(15)19/h4-10,13H,3,11-12,20H2,1-2H3
InChIKeyLFZMSGUUXUJPRP-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.00
Rot. Bonds6

About [3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine

[3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine (PubChem CID 102773238) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is [3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine
PubChem CID102773238
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name[3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine
SMILESCCC(C)c1ccccc1OCc1ccc(CN)cc1Br
InChIInChI=1S/C18H22BrNO/c1-3-13(2)16-6-4-5-7-18(16)21-12-15-9-8-14(11-20)10-17(15)19/h4-10,13H,3,11-12,20H2,1-2H3
InChIKeyLFZMSGUUXUJPRP-UHFFFAOYSA-N
XLogP5.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 102773232
2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline
CID 115557453
[3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine
CID 107668350
[3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine
CID 102772276
[4-(2-butan-2-ylphenoxy)-3-methylphenyl]methanamine
CID 63458562
[4-[(2-bromophenoxy)methyl]-3-methylphenyl]methanamine
CID 114479347
[3-bromo-4-[(4-bromo-2-methylphenoxy)methyl]phenyl]methanamine
CID 102773542
5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline
CID 43349954
3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline
CID 43350156
5-[(2-butan-2-ylphenoxy)methyl]-2-methoxyaniline
CID 43111870
[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine
CID 102772379
[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine
CID 114889865

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine (CID 102773238) is [3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine is CCC(C)c1ccccc1OCc1ccc(CN)cc1Br.
What is the InChIKey of [3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine?
The InChIKey is LFZMSGUUXUJPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-3-13(2)16-6-4-5-7-18(16)21-12-15-9-8-14(11-20)10-17(15)19/h4-10,13H,3,11-12,20H2,1-2H3.
What are the key properties of [3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine?
[3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine has a molecular weight of 348.28 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine is sourced from PubChem (CID 102773238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).