1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine

C18H22BrNO — CID 115402371

IUPAC1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Oc2ccc(Br)cc2C(C)C)cc1
InChIInChI=1S/C18H22BrNO/c1-12(2)17-11-15(19)7-10-18(17)21-16-8-5-14(6-9-16)13(3)20-4/h5-13,20H,1-4H3
InChIKeyJREWEDMJNMMVNA-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.65
Rot. Bonds5

About 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine

1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine (PubChem CID 115402371) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
PubChem CID115402371
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Oc2ccc(Br)cc2C(C)C)cc1
InChIInChI=1S/C18H22BrNO/c1-12(2)17-11-15(19)7-10-18(17)21-16-8-5-14(6-9-16)13(3)20-4/h5-13,20H,1-4H3
InChIKeyJREWEDMJNMMVNA-UHFFFAOYSA-N
XLogP5.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine
CID 115402372
1-[5-bromo-2-(3,5-dichlorophenoxy)phenyl]-N-methylethanamine
CID 82976164
1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
CID 82956259
4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]benzamide
CID 82955481
N-methyl-1-[4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
CID 43285096
1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine
CID 43285711
4-(4-bromo-2-propan-2-ylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 115402282
1-[4-(2,5-dichlorophenoxy)phenyl]-N-methylethanamine
CID 43285303
1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine
CID 64720013
4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile
CID 82955138
1-[4-(4-chlorophenoxy)-3-fluorophenyl]-N-methylethanamine
CID 43285448
1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol
CID 115402404

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine (CID 115402371) is 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine is CNC(C)c1ccc(Oc2ccc(Br)cc2C(C)C)cc1.
What is the InChIKey of 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine?
The InChIKey is JREWEDMJNMMVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-12(2)17-11-15(19)7-10-18(17)21-16-8-5-14(6-9-16)13(3)20-4/h5-13,20H,1-4H3.
What are the key properties of 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine?
1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine has a molecular weight of 348.28 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 115402371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).