2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine

C18H22BrNO — CID 63422162

IUPAC2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
SMILESCC(C)c1ccc(COc2ccc(CCN)cc2Br)cc1
InChIInChI=1S/C18H22BrNO/c1-13(2)16-6-3-15(4-7-16)12-21-18-8-5-14(9-10-20)11-17(18)19/h3-8,11,13H,9-10,12,20H2,1-2H3
InChIKeyNQCXDSQRPOTSAD-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.65
Rot. Bonds6

About 2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine

2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine (PubChem CID 63422162) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
PubChem CID63422162
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
SMILESCC(C)c1ccc(COc2ccc(CCN)cc2Br)cc1
InChIInChI=1S/C18H22BrNO/c1-13(2)16-6-3-15(4-7-16)12-21-18-8-5-14(9-10-20)11-17(18)19/h3-8,11,13H,9-10,12,20H2,1-2H3
InChIKeyNQCXDSQRPOTSAD-UHFFFAOYSA-N
XLogP4.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63536071
2-[3-bromo-4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]ethanamine
CID 107885526
2-[4-[(4-propan-2-ylphenoxy)methyl]phenyl]ethanamine
CID 105350512
2-[4-[(2-methyl-5-propan-2-ylphenoxy)methyl]phenyl]ethanamine
CID 105350826
2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine
CID 83162261
2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine
CID 105351011
5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
CID 65430532
2-bromo-1-methoxy-4-[(4-propan-2-ylphenoxy)methyl]benzene
CID 60673925
2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine
CID 105350409
propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate
CID 55147916
4-(bromomethyl)-1-methoxy-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 43324734
[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]methanamine
CID 28973773

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine?
The IUPAC name of 2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine (CID 63422162) is 2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine?
The canonical SMILES for 2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine is CC(C)c1ccc(COc2ccc(CCN)cc2Br)cc1.
What is the InChIKey of 2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine?
The InChIKey is NQCXDSQRPOTSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-13(2)16-6-3-15(4-7-16)12-21-18-8-5-14(9-10-20)11-17(18)19/h3-8,11,13H,9-10,12,20H2,1-2H3.
What are the key properties of 2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine?
2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine has a molecular weight of 348.28 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 63422162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).