2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol

C18H22BrNO — CID 63492470

IUPAC2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol
SMILESCc1ccc(NCC(O)c2ccc(C(C)C)cc2)cc1Br
InChIInChI=1S/C18H22BrNO/c1-12(2)14-5-7-15(8-6-14)18(21)11-20-16-9-4-13(3)17(19)10-16/h4-10,12,18,20-21H,11H2,1-3H3
InChIKeyGEOBBHXSCPRNCY-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.03
Rot. Bonds5

About 2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol

2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol (PubChem CID 63492470) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol.

Molecular Properties

Compound Name2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol
PubChem CID63492470
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol
SMILESCc1ccc(NCC(O)c2ccc(C(C)C)cc2)cc1Br
InChIInChI=1S/C18H22BrNO/c1-12(2)14-5-7-15(8-6-14)18(21)11-20-16-9-4-13(3)17(19)10-16/h4-10,12,18,20-21H,11H2,1-3H3
InChIKeyGEOBBHXSCPRNCY-UHFFFAOYSA-N
XLogP5.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile
CID 63334074
2-(3-bromo-4-methylanilino)-1-(3,4-difluorophenyl)ethanol
CID 63334175
2-(4-bromoanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 63487797
2-(3-methylanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 60902513
2-(4-bromo-3-methylanilino)-1-(4-chlorophenyl)ethanol
CID 60724940
3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol
CID 115871987
2-(3-bromo-4-methylanilino)-1-(2-fluorophenyl)ethanol
CID 63333952
2-(3-chloroanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 60897560
2-(3,4-dimethylanilino)-1-(4-fluorophenyl)ethanol
CID 60720002
1-(3-bromo-4-methylanilino)-3-(2-methylpropoxy)propan-2-ol
CID 55200784
2-(3-ethylanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 60901862
(1S)-1-(3-bromo-4-methylphenyl)-2-(chloroamino)ethanol
CID 58666985

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol?
The IUPAC name of 2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol (CID 63492470) is 2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol.
What is the SMILES notation for 2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol?
The canonical SMILES for 2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol is Cc1ccc(NCC(O)c2ccc(C(C)C)cc2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol?
The InChIKey is GEOBBHXSCPRNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-12(2)14-5-7-15(8-6-14)18(21)11-20-16-9-4-13(3)17(19)10-16/h4-10,12,18,20-21H,11H2,1-3H3.
What are the key properties of 2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol?
2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol has a molecular weight of 348.28 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylanilino)-1-(4-propan-2-ylphenyl)ethanol is sourced from PubChem (CID 63492470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).