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

C17H20BrNO — CID 102773232

IUPAC[3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine
SMILESCC(C)c1ccccc1OCc1ccc(CN)cc1Br
InChIInChI=1S/C17H20BrNO/c1-12(2)15-5-3-4-6-17(15)20-11-14-8-7-13(10-19)9-16(14)18/h3-9,12H,10-11,19H2,1-2H3
InChIKeyCOQPAYYSGYPWNV-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.61
Rot. Bonds5

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

[3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine (PubChem CID 102773232) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is [3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine
PubChem CID102773232
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name[3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine
SMILESCC(C)c1ccccc1OCc1ccc(CN)cc1Br
InChIInChI=1S/C17H20BrNO/c1-12(2)15-5-3-4-6-17(15)20-11-14-8-7-13(10-19)9-16(14)18/h3-9,12H,10-11,19H2,1-2H3
InChIKeyCOQPAYYSGYPWNV-UHFFFAOYSA-N
XLogP4.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.61
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
[3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine
CID 102772276
[4-[(2-bromophenoxy)methyl]-3-methylphenyl]methanamine
CID 114479347
[3-bromo-4-[(4-bromo-2-methylphenoxy)methyl]phenyl]methanamine
CID 102773542
[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine
CID 102772379
(3-bromo-4-propan-2-ylphenyl)methanamine
CID 83840012
[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine
CID 102773013
[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]methanamine
CID 20989440
[3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine
CID 107668350
2-bromo-1-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-fluorobenzene
CID 115402119
[4-[(2-bromophenyl)methoxy]-3-fluorophenyl]methanamine
CID 82828276
1-[2-[(2-bromo-4-fluorophenyl)methoxy]phenyl]-N-ethylethanamine
CID 63499357

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine (CID 102773232) is [3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine is CC(C)c1ccccc1OCc1ccc(CN)cc1Br.
What is the InChIKey of [3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine?
The InChIKey is COQPAYYSGYPWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-12(2)15-5-3-4-6-17(15)20-11-14-8-7-13(10-19)9-16(14)18/h3-9,12H,10-11,19H2,1-2H3.
What are the key properties of [3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine?
[3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine has a molecular weight of 334.26 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine is sourced from PubChem (CID 102773232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).