2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol

C17H20BrNO2 — CID 107709122

IUPAC2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol
SMILESCNC(C)c1ccc(Oc2ccc(CCO)cc2)c(Br)c1
InChIInChI=1S/C17H20BrNO2/c1-12(19-2)14-5-8-17(16(18)11-14)21-15-6-3-13(4-7-15)9-10-20/h3-8,11-12,19-20H,9-10H2,1-2H3
InChIKeyBESNJKRKGBLOSK-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.06
Rot. Bonds6

About 2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol

2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol (PubChem CID 107709122) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol
PubChem CID107709122
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol
SMILESCNC(C)c1ccc(Oc2ccc(CCO)cc2)c(Br)c1
InChIInChI=1S/C17H20BrNO2/c1-12(19-2)14-5-8-17(16(18)11-14)21-15-6-3-13(4-7-15)9-10-20/h3-8,11-12,19-20H,9-10H2,1-2H3
InChIKeyBESNJKRKGBLOSK-UHFFFAOYSA-N
XLogP4.06
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol
CID 107709115
2-[4-[4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol
CID 107709067
[4-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]phenyl]methanol
CID 78938273
[3-methoxy-4-[4-[1-(methylamino)ethyl]phenoxy]phenyl]methanol
CID 107743378
(1S)-1-[3-bromo-4-[4-(2-methoxyethyl)phenoxy]phenyl]ethanol
CID 78938718
1-[3-fluoro-4-(4-propylphenoxy)phenyl]-N-methylethanamine
CID 63534051
5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 114216751
1-[3-bromo-4-(3-bromo-5-fluorophenoxy)phenyl]-N-methylethanamine
CID 81332054
(1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol
CID 78944751
1-[3-bromo-4-(2,3-dimethylphenoxy)phenyl]-N-methylethanamine
CID 63531961
N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine
CID 63533629
1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine
CID 62912403

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol?
The IUPAC name of 2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol (CID 107709122) is 2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol.
What is the SMILES notation for 2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol?
The canonical SMILES for 2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol is CNC(C)c1ccc(Oc2ccc(CCO)cc2)c(Br)c1.
What is the InChIKey of 2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol?
The InChIKey is BESNJKRKGBLOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-12(19-2)14-5-8-17(16(18)11-14)21-15-6-3-13(4-7-15)9-10-20/h3-8,11-12,19-20H,9-10H2,1-2H3.
What are the key properties of 2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol?
2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol has a molecular weight of 350.26 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol is sourced from PubChem (CID 107709122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).