1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine

C17H22BrNO2 — CID 115402794

IUPAC1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine
SMILESCNCc1oc(COc2ccc(Br)cc2C(C)C)cc1C
InChIInChI=1S/C17H22BrNO2/c1-11(2)15-8-13(18)5-6-16(15)20-10-14-7-12(3)17(21-14)9-19-4/h5-8,11,19H,9-10H2,1-4H3
InChIKeyBYXNRUPRNQUBFB-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.77
Rot. Bonds6

About 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine

1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine (PubChem CID 115402794) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine
PubChem CID115402794
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine
SMILESCNCc1oc(COc2ccc(Br)cc2C(C)C)cc1C
InChIInChI=1S/C17H22BrNO2/c1-11(2)15-8-13(18)5-6-16(15)20-10-14-7-12(3)17(21-14)9-19-4/h5-8,11,19H,9-10H2,1-4H3
InChIKeyBYXNRUPRNQUBFB-UHFFFAOYSA-N
XLogP4.77
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[(2-bromophenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine
CID 62451768
1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
CID 107559151
N-methyl-1-[3-methyl-5-[(2-methylphenoxy)methyl]furan-2-yl]methanamine
CID 62452733
1-[5-[(2-chloro-4-fluorophenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine
CID 62450823
[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanamine
CID 115402732
5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methyl-1,2-oxazole
CID 115401922
N-methyl-1-[3-methyl-5-[(3-propan-2-ylphenoxy)methyl]furan-2-yl]methanamine
CID 62454694
N-[[5-[(2-bromo-4-chlorophenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-2-amine
CID 63497884
1-[5-[(4-chlorophenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine
CID 55077027
[5-[(5-bromo-2-methylphenoxy)methyl]-3-methylfuran-2-yl]methanamine
CID 107286140
1-[5-[(2,5-difluorophenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine
CID 63272857
[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
CID 115402782

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine (CID 115402794) is 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine is CNCc1oc(COc2ccc(Br)cc2C(C)C)cc1C.
What is the InChIKey of 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine?
The InChIKey is BYXNRUPRNQUBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-11(2)15-8-13(18)5-6-16(15)20-10-14-7-12(3)17(21-14)9-19-4/h5-8,11,19H,9-10H2,1-4H3.
What are the key properties of 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine?
1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine has a molecular weight of 352.27 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine is sourced from PubChem (CID 115402794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).