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

C18H22BrNO — CID 107668350

IUPAC[3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine
SMILESCCC(C)c1ccc(OCc2ccc(CN)cc2Br)cc1
InChIInChI=1S/C18H22BrNO/c1-3-13(2)15-6-8-17(9-7-15)21-12-16-5-4-14(11-20)10-18(16)19/h4-10,13H,3,11-12,20H2,1-2H3
InChIKeyCBFKKYNKGFOMTQ-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.00
Rot. Bonds6

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

[3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine (PubChem CID 107668350) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is [3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine
PubChem CID107668350
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name[3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine
SMILESCCC(C)c1ccc(OCc2ccc(CN)cc2Br)cc1
InChIInChI=1S/C18H22BrNO/c1-3-13(2)15-6-8-17(9-7-15)21-12-16-5-4-14(11-20)10-18(16)19/h4-10,13H,3,11-12,20H2,1-2H3
InChIKeyCBFKKYNKGFOMTQ-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-butan-2-ylphenoxy)methyl]phenyl]methanamine
CID 102773238
[2-[(4-butan-2-ylphenoxy)methyl]-5-fluorophenyl]methanamine
CID 107664056
[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine
CID 102773013
[4-(4-butan-2-ylphenoxy)phenyl]methanamine
CID 107663619
[3-bromo-4-[(3,5-difluorophenoxy)methyl]phenyl]methanamine
CID 102773521
1-butan-2-yl-4-[(4-ethylphenyl)methoxy]benzene
CID 107669037
[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine
CID 102772379
4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene
CID 107667675
[3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 102773232
[3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
CID 102774129
(1S)-1-[4-[(2-bromo-4-fluorophenyl)methoxy]phenyl]ethanamine
CID 78933004
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine (CID 107668350) is [3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine is CCC(C)c1ccc(OCc2ccc(CN)cc2Br)cc1.
What is the InChIKey of [3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine?
The InChIKey is CBFKKYNKGFOMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-3-13(2)15-6-8-17(9-7-15)21-12-16-5-4-14(11-20)10-18(16)19/h4-10,13H,3,11-12,20H2,1-2H3.
What are the key properties of [3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine?
[3-bromo-4-[(4-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-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine is sourced from PubChem (CID 107668350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).