(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine

C16H18BrNO2 — CID 78937841

IUPAC(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine
SMILESCCOc1ccc(Oc2ccc([C@H](C)N)cc2Br)cc1
InChIInChI=1S/C16H18BrNO2/c1-3-19-13-5-7-14(8-6-13)20-16-9-4-12(11(2)18)10-15(16)17/h4-11H,3,18H2,1-2H3/t11-/m0/s1
InChIKeyPXDGRYPRSIKVMC-NSHDSACASA-N
MW336.23 g/mol
LogP4.66
Rot. Bonds5

About (1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine

(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine (PubChem CID 78937841) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine
PubChem CID78937841
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine
SMILESCCOc1ccc(Oc2ccc([C@H](C)N)cc2Br)cc1
InChIInChI=1S/C16H18BrNO2/c1-3-19-13-5-7-14(8-6-13)20-16-9-4-12(11(2)18)10-15(16)17/h4-11H,3,18H2,1-2H3/t11-/m0/s1
InChIKeyPXDGRYPRSIKVMC-NSHDSACASA-N
XLogP4.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine
CID 63532122
[4-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]phenyl]methanol
CID 78938273
2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol
CID 107709115
(1R)-1-[3-bromo-4-(3,5-dichlorophenoxy)phenyl]ethanamine
CID 78944452
(1S)-1-[3-bromo-4-(2-bromo-4-methoxyphenoxy)phenyl]ethanamine
CID 104707913
(1S)-1-[3-bromo-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanamine
CID 78938373
1-[4-(2-bromo-4-fluorophenoxy)phenyl]ethanamine
CID 43189121
4-(2-bromo-4-ethoxyphenoxy)aniline
CID 22688226
(1R)-1-[3-bromo-4-(2-ethoxyethoxy)phenyl]ethanamine
CID 78937706
(1R)-1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 78937846
1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 62911214
(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine
CID 55185347

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine (CID 78937841) is (1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine is CCOc1ccc(Oc2ccc([C@H](C)N)cc2Br)cc1.
What is the InChIKey of (1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine?
The InChIKey is PXDGRYPRSIKVMC-NSHDSACASA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-3-19-13-5-7-14(8-6-13)20-16-9-4-12(11(2)18)10-15(16)17/h4-11H,3,18H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine?
(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine has a molecular weight of 336.23 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine is sourced from PubChem (CID 78937841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).