(1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine

C16H18BrNO2 — CID 102939496

IUPAC(1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1cc(Br)ccc1OCOCc1ccccc1
InChIInChI=1S/C16H18BrNO2/c1-12(18)15-9-14(17)7-8-16(15)20-11-19-10-13-5-3-2-4-6-13/h2-9,12H,10-11,18H2,1H3/t12-/m1/s1
InChIKeyJWYBTTXJTJJEGK-GFCCVEGCSA-N
MW336.23 g/mol
LogP4.02
Rot. Bonds6

About (1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine

(1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine (PubChem CID 102939496) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is (1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine
PubChem CID102939496
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name(1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1cc(Br)ccc1OCOCc1ccccc1
InChIInChI=1S/C16H18BrNO2/c1-12(18)15-9-14(17)7-8-16(15)20-11-19-10-13-5-3-2-4-6-13/h2-9,12H,10-11,18H2,1H3/t12-/m1/s1
InChIKeyJWYBTTXJTJJEGK-GFCCVEGCSA-N
XLogP4.02
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine
CID 102939463
(1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol
CID 102948849
(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine
CID 104893814
1-[5-bromo-2-(methoxymethoxy)phenyl]ethanamine
CID 65365311
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
4-bromo-2-(chloromethyl)-1-(phenylmethoxymethoxy)benzene
CID 102939906
1-[5-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 63499604
(1S)-1-[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 78937400
2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-1-phenylethanol
CID 63367802
1-[2-[(4-bromophenyl)methoxy]phenyl]ethanamine
CID 60879192

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine (CID 102939496) is (1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine is C[C@@H](N)c1cc(Br)ccc1OCOCc1ccccc1.
What is the InChIKey of (1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine?
The InChIKey is JWYBTTXJTJJEGK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-12(18)15-9-14(17)7-8-16(15)20-11-19-10-13-5-3-2-4-6-13/h2-9,12H,10-11,18H2,1H3/t12-/m1/s1.
What are the key properties of (1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine?
(1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine has a molecular weight of 336.23 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine is sourced from PubChem (CID 102939496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).